methyl 4-(31-phenyl-31-tridecacyclo[15.14.1.115,18.01,30.04,29.06,27.08,26.010,24.013,23.019,30.020,28.021,25.022,33]tritriaconta-4,6(27),8(26),9,13,15(33),17(32),18,20,22,24,28-dodecaenyl)butanoate

C44H30O2 — CID 130368114

IUPACmethyl 4-(31-phenyl-31-tridecacyclo[15.14.1.115,18.01,30.04,29.06,27.08,26.010,24.013,23.019,30.020,28.021,25.022,33]tritriaconta-4,6(27),8(26),9,13,15(33),17(32),18,20,22,24,28-dodecaenyl)butanoate
SMILESCOC(=O)CCCC1(c2ccccc2)C23C=C4Cc5cc6c7c8c5c4c4c5c9c(c(cc%10c9c9c(cc(c-7c9c85)CC6)C%10)CC2)C431
InChIInChI=1S/C44H30O2/c1-46-28(45)8-5-12-43(27-6-3-2-4-7-27)42-13-11-22-16-25-17-23-14-20-9-10-21-15-24-18-26(19-42)34-33(24)36-30(21)29(20)35-31(23)32(25)38-39(37(35)36)41(34)44(42,43)40(22)38/h2-4,6-7,14-16,19H,5,8-13,17-18H2,1H3
InChIKeyOEPOPMXWJJVBRG-UHFFFAOYSA-N
MW590.72 g/mol
LogP9.06
Rot. Bonds5

About methyl 4-(31-phenyl-31-tridecacyclo[15.14.1.115,18.01,30.04,29.06,27.08,26.010,24.013,23.019,30.020,28.021,25.022,33]tritriaconta-4,6(27),8(26),9,13,15(33),17(32),18,20,22,24,28-dodecaenyl)butanoate

methyl 4-(31-phenyl-31-tridecacyclo[15.14.1.115,18.01,30.04,29.06,27.08,26.010,24.013,23.019,30.020,28.021,25.022,33]tritriaconta-4,6(27),8(26),9,13,15(33),17(32),18,20,22,24,28-dodecaenyl)butanoate (PubChem CID 130368114) has the molecular formula C44H30O2 and a molecular weight of 590.72 g/mol. Its IUPAC name is methyl 4-(31-phenyl-31-tridecacyclo[15.14.1.115,18.01,30.04,29.06,27.08,26.010,24.013,23.019,30.020,28.021,25.022,33]tritriaconta-4,6(27),8(26),9,13,15(33),17(32),18,20,22,24,28-dodecaenyl)butanoate.

Molecular Properties

Compound Namemethyl 4-(31-phenyl-31-tridecacyclo[15.14.1.115,18.01,30.04,29.06,27.08,26.010,24.013,23.019,30.020,28.021,25.022,33]tritriaconta-4,6(27),8(26),9,13,15(33),17(32),18,20,22,24,28-dodecaenyl)butanoate
PubChem CID130368114
Molecular FormulaC44H30O2
Molecular Weight590.72 g/mol
Exact Mass590.22
IUPAC Namemethyl 4-(31-phenyl-31-tridecacyclo[15.14.1.115,18.01,30.04,29.06,27.08,26.010,24.013,23.019,30.020,28.021,25.022,33]tritriaconta-4,6(27),8(26),9,13,15(33),17(32),18,20,22,24,28-dodecaenyl)butanoate
SMILESCOC(=O)CCCC1(c2ccccc2)C23C=C4Cc5cc6c7c8c5c4c4c5c9c(c(cc%10c9c9c(cc(c-7c9c85)CC6)C%10)CC2)C431
InChIInChI=1S/C44H30O2/c1-46-28(45)8-5-12-43(27-6-3-2-4-7-27)42-13-11-22-16-25-17-23-14-20-9-10-21-15-24-18-26(19-42)34-33(24)36-30(21)29(20)35-31(23)32(25)38-39(37(35)36)41(34)44(42,43)40(22)38/h2-4,6-7,14-16,19H,5,8-13,17-18H2,1H3
InChIKeyOEPOPMXWJJVBRG-UHFFFAOYSA-N
XLogP9.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.72
LogP ≤ 59.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze methyl 4-(31-phenyl-31-tridecacyclo[15.14.1.115,18.01,30.04,29.06,27.08,26.010,24.013,23.019,30.020,28.021,25.022,33]tritriaconta-4,6(27),8(26),9,13,15(33),17(32),18,20,22,24,28-dodecaenyl)butanoate with MolForge

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Related Compounds

methyl 5-(35-phenyl-5-hexadecacyclo[21.15.1.02,21.03,37.04,19.05,35.06,18.07,33.08,31.09,17.010,29.011,16.012,27.013,25.014,22.015,20]nonatriaconta-1(39),2(21),3,6,8,10,12(27),13(25),14(22),15,17,19,23,28,30,33,36-heptadecaenyl)pentanoate
CID 140721905
methyl 4-(38-phenyl-38-heptadecacyclo[9.7.7.719,23.513,17.23,5.19,25.07,29.013,37.015,35.020,34.021,32.022,36.024,37.026,28.027,31.030,39.033,40]tetraconta-2,5,8,11,14,17,20(34),21,23(27),24,26(28),30(39),31,33(40),35-pentadecaenyl)butanoate
CID 123949428
CID 101028218
CID 101028218
methyl 6-[31-(4-methoxy-4-oxobutyl)-31-phenyl-14-tridecacyclo[15.14.1.115,18.01,30.04,29.06,27.08,26.010,24.013,23.019,30.020,28.021,25.022,33]tritriaconta-2,4(29),5,8(26),9,11,13,15(33),17(32),18,20,22,24,27-tetradecaenyl]-5-methyl-5-phenylhexanoate
CID 126503937
methyl 4-(29-phenyl-29-heptadecacyclo[10.8.8.813,17.55,28.04,22.08,32.09,30.016,40.020,35.021,36.023,33.024,37.025,31.026,38.027,41.028,30.034,39]hentetraconta-1(20),2,4,6,8,10,12,14,16,18,21,23,25(31),26,32,34,36,38,40-nonadecaenyl)butanoate
CID 140808644
butyl 4-(31-phenyl-31-tridecacyclo[15.14.1.115,18.01,30.04,29.06,27.08,26.010,24.013,23.019,30.020,28.021,25.022,33]tritriaconta-2,4(29),5,8(26),9,11,13,15(33),17(32),18,20,22,24,27-tetradecaenyl)butanoate;6-methyl-6-phenylheptan-2-one
CID 123333092
methyl 5-[33-(5-ethylthiophen-2-yl)-33-heptadecacyclo[9.7.7.719,25.413,17.321,23.111,25.03,31.05,30.07,28.09,26.015,38.020,37.022,39.024,40.027,34.029,35.032,36]tetraconta-1(18),3,5,7,9,13(40),14,17(37),19,21,23,26,28,30,32(36),34,38-heptadecaenyl]pentanoate
CID 90192278
methyl 4-[3,4-dihydroxy-2-(4-methoxy-4-oxobutyl)-1,2-diphenylcyclobutyl]butanoate
CID 134094247
methyl 4-(25-phenyl-25-heptadecacyclo[21.16.1.02,21.03,38.04,19.05,36.06,18.07,34.08,32.09,17.010,30.011,16.012,28.013,26.014,22.015,20.024,26]tetraconta-1(40),2(21),3,5,7(34),8,11,13,15(20),16,18,28,31,35,37-pentadecaenyl)butanoate
CID 90909550
methyl 4-[1-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-naphthalen-1-yl]butanoate
CID 155336471
methyl 4-(8-phenyl-8-heptadecacyclo[28.10.1.02,29.05,28.06,26.07,9.010,25.011,23.014,22.015,20.018,38.019,36.021,34.024,33.027,32.031,35.037,41]hentetraconta-1,3,5,10(25),11(23),12,14,16,18(38),19,21,24(33),26,28,30(41),31,34,36,39-nonadecaenyl)butanoate
CID 140870139
diphenyltin;bis(5-methoxy-5-oxopentanoic acid)
CID 11706767

Frequently Asked Questions

What is the IUPAC name of methyl 4-(31-phenyl-31-tridecacyclo[15.14.1.115,18.01,30.04,29.06,27.08,26.010,24.013,23.019,30.020,28.021,25.022,33]tritriaconta-4,6(27),8(26),9,13,15(33),17(32),18,20,22,24,28-dodecaenyl)butanoate?
The IUPAC name of methyl 4-(31-phenyl-31-tridecacyclo[15.14.1.115,18.01,30.04,29.06,27.08,26.010,24.013,23.019,30.020,28.021,25.022,33]tritriaconta-4,6(27),8(26),9,13,15(33),17(32),18,20,22,24,28-dodecaenyl)butanoate (CID 130368114) is methyl 4-(31-phenyl-31-tridecacyclo[15.14.1.115,18.01,30.04,29.06,27.08,26.010,24.013,23.019,30.020,28.021,25.022,33]tritriaconta-4,6(27),8(26),9,13,15(33),17(32),18,20,22,24,28-dodecaenyl)butanoate.
What is the SMILES notation for methyl 4-(31-phenyl-31-tridecacyclo[15.14.1.115,18.01,30.04,29.06,27.08,26.010,24.013,23.019,30.020,28.021,25.022,33]tritriaconta-4,6(27),8(26),9,13,15(33),17(32),18,20,22,24,28-dodecaenyl)butanoate?
The canonical SMILES for methyl 4-(31-phenyl-31-tridecacyclo[15.14.1.115,18.01,30.04,29.06,27.08,26.010,24.013,23.019,30.020,28.021,25.022,33]tritriaconta-4,6(27),8(26),9,13,15(33),17(32),18,20,22,24,28-dodecaenyl)butanoate is COC(=O)CCCC1(c2ccccc2)C23C=C4Cc5cc6c7c8c5c4c4c5c9c(c(cc%10c9c9c(cc(c-7c9c85)CC6)C%10)CC2)C431.
What is the InChIKey of methyl 4-(31-phenyl-31-tridecacyclo[15.14.1.115,18.01,30.04,29.06,27.08,26.010,24.013,23.019,30.020,28.021,25.022,33]tritriaconta-4,6(27),8(26),9,13,15(33),17(32),18,20,22,24,28-dodecaenyl)butanoate?
The InChIKey is OEPOPMXWJJVBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H30O2/c1-46-28(45)8-5-12-43(27-6-3-2-4-7-27)42-13-11-22-16-25-17-23-14-20-9-10-21-15-24-18-26(19-42)34-33(24)36-30(21)29(20)35-31(23)32(25)38-39(37(35)36)41(34)44(42,43)40(22)38/h2-4,6-7,14-16,19H,5,8-13,17-18H2,1H3.
What are the key properties of methyl 4-(31-phenyl-31-tridecacyclo[15.14.1.115,18.01,30.04,29.06,27.08,26.010,24.013,23.019,30.020,28.021,25.022,33]tritriaconta-4,6(27),8(26),9,13,15(33),17(32),18,20,22,24,28-dodecaenyl)butanoate?
methyl 4-(31-phenyl-31-tridecacyclo[15.14.1.115,18.01,30.04,29.06,27.08,26.010,24.013,23.019,30.020,28.021,25.022,33]tritriaconta-4,6(27),8(26),9,13,15(33),17(32),18,20,22,24,28-dodecaenyl)butanoate has a molecular weight of 590.72 g/mol, XLogP of 9.06, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(31-phenyl-31-tridecacyclo[15.14.1.115,18.01,30.04,29.06,27.08,26.010,24.013,23.019,30.020,28.021,25.022,33]tritriaconta-4,6(27),8(26),9,13,15(33),17(32),18,20,22,24,28-dodecaenyl)butanoate is sourced from PubChem (CID 130368114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).