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

C52H24O2 — CID 140870139

IUPACmethyl 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
SMILESCOC(=O)CCCC1(c2ccccc2)C2c3c4ccc5c6ccc7c8ccc9c%10ccc%11c(c%12c3c3c4c5c4c6c7c5c8c9c6c%10c%11c%12c7c3c4c5c67)C21
InChIInChI=1S/C52H24O2/c1-54-27(53)8-5-17-52(18-6-3-2-4-7-18)50-36-25-15-13-23-21-11-9-19-20-10-12-22-24-14-16-26-35-33(24)40-31(22)29(20)38-28(19)30(21)39-32(23)34(25)41-43(36)44(37(26)51(50)52)42(35)49-47(40)45(38)46(39)48(41)49/h2-4,6-7,9-16,50-51H,5,8,17H2,1H3
InChIKeyBORCSTMDQHPQCQ-UHFFFAOYSA-N
MW680.76 g/mol
LogP13.56
Rot. Bonds5

About 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

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 (PubChem CID 140870139) has the molecular formula C52H24O2 and a molecular weight of 680.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID140870139
Molecular FormulaC52H24O2
Molecular Weight680.76 g/mol
Exact Mass680.18
IUPAC Namemethyl 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
SMILESCOC(=O)CCCC1(c2ccccc2)C2c3c4ccc5c6ccc7c8ccc9c%10ccc%11c(c%12c3c3c4c5c4c6c7c5c8c9c6c%10c%11c%12c7c3c4c5c67)C21
InChIInChI=1S/C52H24O2/c1-54-27(53)8-5-17-52(18-6-3-2-4-7-18)50-36-25-15-13-23-21-11-9-19-20-10-12-22-24-14-16-26-35-33(24)40-31(22)29(20)38-28(19)30(21)39-32(23)34(25)41-43(36)44(37(26)51(50)52)42(35)49-47(40)45(38)46(39)48(41)49/h2-4,6-7,9-16,50-51H,5,8,17H2,1H3
InChIKeyBORCSTMDQHPQCQ-UHFFFAOYSA-N
XLogP13.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.76
LogP ≤ 513.56
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-(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 with MolForge

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Related Compounds

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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
methyl 4-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)butanoate
CID 59926308
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
diphenyltin;bis(5-methoxy-5-oxopentanoic acid)
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methyl 5,5-diphenylpentanoate
CID 10923549
methyl 4-[bromo(triphenyl)-lambda5-phosphanyl]butanoate
CID 14603913
methyl 4-(4-hydroxy-4-phenylpiperidin-1-yl)butanoate
CID 122138914
methyl 8-oxo-8-perylen-3-yloctanoate
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)CCCC1(c2ccccc2)C2c3c4ccc5c6ccc7c8ccc9c%10ccc%11c(c%12c3c3c4c5c4c6c7c5c8c9c6c%10c%11c%12c7c3c4c5c67)C21.
What is the InChIKey of 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?
The InChIKey is BORCSTMDQHPQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H24O2/c1-54-27(53)8-5-17-52(18-6-3-2-4-7-18)50-36-25-15-13-23-21-11-9-19-20-10-12-22-24-14-16-26-35-33(24)40-31(22)29(20)38-28(19)30(21)39-32(23)34(25)41-43(36)44(37(26)51(50)52)42(35)49-47(40)45(38)46(39)48(41)49/h2-4,6-7,9-16,50-51H,5,8,17H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 680.76 g/mol, XLogP of 13.56, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140870139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).