CID 101028218

C72H14O2 — CID 101028218

IUPAC—
SMILESCOC(=O)CCCC1(c2ccccc2)c2c3c4c5c6c1c1c7c8c2c2c3c3c9c4c4c5c5c%10c6c1c1c6c7c7c8c8c2c2c3c3c9c9c4c4c5c5c%10c1c1c6c6c7c7c8c2c2c3c3c9c4c4c5c1c1c6c7c2c3c41
InChIInChI=1S/C72H14O2/c1-74-11(73)8-5-9-72(10-6-3-2-4-7-10)70-66-58-50-40-30-22-14-12-13-16-20-18(14)26-34-28(20)38-32-24(16)25-17(13)21-19-15(12)23(22)31-37-27(19)35-29(21)39-33(25)43-42(32)52-46(38)56-48(34)54(44(50)36(26)30)62(66)64(56)68-60(52)61-53(43)47(39)57-49(35)55-45(37)51(41(31)40)59(58)67(70)63(55)65(57)69(61)71(68)72/h2-4,6-7H,5,8-9H2,1H3
InChIKeyGQWYHWSEUZUZOI-UHFFFAOYSA-N
MW910.90 g/mol
LogP19.69
Rot. Bonds5

About CID 101028218

CID 101028218 (PubChem CID 101028218) has the molecular formula C72H14O2 and a molecular weight of 910.90 g/mol.

Molecular Properties

Compound NameCID 101028218
PubChem CID101028218
Molecular FormulaC72H14O2
Molecular Weight910.90 g/mol
Exact Mass910.10
IUPAC Name—
SMILESCOC(=O)CCCC1(c2ccccc2)c2c3c4c5c6c1c1c7c8c2c2c3c3c9c4c4c5c5c%10c6c1c1c6c7c7c8c8c2c2c3c3c9c9c4c4c5c5c%10c1c1c6c6c7c7c8c2c2c3c3c9c4c4c5c1c1c6c7c2c3c41
InChIInChI=1S/C72H14O2/c1-74-11(73)8-5-9-72(10-6-3-2-4-7-10)70-66-58-50-40-30-22-14-12-13-16-20-18(14)26-34-28(20)38-32-24(16)25-17(13)21-19-15(12)23(22)31-37-27(19)35-29(21)39-33(25)43-42(32)52-46(38)56-48(34)54(44(50)36(26)30)62(66)64(56)68-60(52)61-53(43)47(39)57-49(35)55-45(37)51(41(31)40)59(58)67(70)63(55)65(57)69(61)71(68)72/h2-4,6-7H,5,8-9H2,1H3
InChIKeyGQWYHWSEUZUZOI-UHFFFAOYSA-N
XLogP19.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500910.90
LogP ≤ 519.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[3,4-dihydroxy-2-(4-methoxy-4-oxobutyl)-1,2-diphenylcyclobutyl]butanoate
CID 134094247
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-(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
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 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 5,5-diphenylpentanoate
CID 10923549
methyl 4-[bromo(triphenyl)-lambda5-phosphanyl]butanoate
CID 14603913
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
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
methyl 4-(4-hydroxy-4-phenylpiperidin-1-yl)butanoate
CID 122138914
methyl (5S)-5-hydroxy-5-phenylpentanoate
CID 25209922

Frequently Asked Questions

What is the IUPAC name of CID 101028218?
The IUPAC name of CID 101028218 (CID 101028218) is not available.
What is the SMILES notation for CID 101028218?
The canonical SMILES for CID 101028218 is COC(=O)CCCC1(c2ccccc2)c2c3c4c5c6c1c1c7c8c2c2c3c3c9c4c4c5c5c%10c6c1c1c6c7c7c8c8c2c2c3c3c9c9c4c4c5c5c%10c1c1c6c6c7c7c8c2c2c3c3c9c4c4c5c1c1c6c7c2c3c41.
What is the InChIKey of CID 101028218?
The InChIKey is GQWYHWSEUZUZOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H14O2/c1-74-11(73)8-5-9-72(10-6-3-2-4-7-10)70-66-58-50-40-30-22-14-12-13-16-20-18(14)26-34-28(20)38-32-24(16)25-17(13)21-19-15(12)23(22)31-37-27(19)35-29(21)39-33(25)43-42(32)52-46(38)56-48(34)54(44(50)36(26)30)62(66)64(56)68-60(52)61-53(43)47(39)57-49(35)55-45(37)51(41(31)40)59(58)67(70)63(55)65(57)69(61)71(68)72/h2-4,6-7H,5,8-9H2,1H3.
What are the key properties of CID 101028218?
CID 101028218 has a molecular weight of 910.90 g/mol, XLogP of 19.69, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 101028218 is sourced from PubChem (CID 101028218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).