17-(1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl)-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14,16-octaenoic acid

C30H40O4 — CID 162874704

IUPAC17-(1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl)-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14,16-octaenoic acid
SMILESCC(C=CC=C(C)C=CC1(O)C(C)CC(=O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C(=O)O
InChIInChI=1S/C30H40O4/c1-22(12-8-9-13-23(2)16-11-17-25(4)28(32)33)14-10-15-24(3)18-19-30(34)26(5)20-27(31)21-29(30,6)7/h8-19,26,34H,20-21H2,1-7H3,(H,32,33)
InChIKeyFDJMTBRSNJXYKT-UHFFFAOYSA-N
MW464.65 g/mol
LogP6.84
Rot. Bonds9

About 17-(1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl)-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14,16-octaenoic acid

17-(1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl)-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14,16-octaenoic acid (PubChem CID 162874704) has the molecular formula C30H40O4 and a molecular weight of 464.65 g/mol. Its IUPAC name is 17-(1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl)-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14,16-octaenoic acid.

Molecular Properties

Compound Name17-(1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl)-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14,16-octaenoic acid
PubChem CID162874704
Molecular FormulaC30H40O4
Molecular Weight464.65 g/mol
Exact Mass464.29
IUPAC Name17-(1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl)-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14,16-octaenoic acid
SMILESCC(C=CC=C(C)C=CC1(O)C(C)CC(=O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C(=O)O
InChIInChI=1S/C30H40O4/c1-22(12-8-9-13-23(2)16-11-17-25(4)28(32)33)14-10-15-24(3)18-19-30(34)26(5)20-27(31)21-29(30,6)7/h8-19,26,34H,20-21H2,1-7H3,(H,32,33)
InChIKeyFDJMTBRSNJXYKT-UHFFFAOYSA-N
XLogP6.84
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.65
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2E,4E,6Z,8E,10Z,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioic acid
CID 19609195
sodium (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioic acid
CID 138319468
(2Z,4E,6Z,8E,10Z,12E)-13-[(1R,2R)-1,2-dihydroxy-2,6,6-trimethylcyclohexyl]-2,7,11-trimethyltrideca-2,4,6,8,10,12-hexaenoic acid
CID 167698932
(2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethyl-16-oxoheptadeca-2,4,6,8,10,12,14-heptaenoic acid
CID 59446216
(2E,4E,6E,8E,10E,12E)-2,4,9,13-tetramethyltetradeca-2,4,6,8,10,12-hexaenedioic acid
CID 11588258
trans-(4S,5S)-4-hydroxy-3,3,5-trimethyl-4-[(E)-3-oxo-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohexan-1-one
CID 162896376
(2Z,4E,6E,8E,10Z)-10-[(3aS,5aR,9aR,9bS)-3a,6,6,9a-tetramethyl-2,7-dioxo-4,5,5a,8,9,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-ylidene]-2,6-dimethylundeca-2,4,6,8-tetraenoic acid
CID 44566892
3-[(2Z,4E,6E,8E,10E,12E,14E,16E)-3-hydroxy-19-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16-octaen-18-ynoyl]-3,4,4-trimethylcyclopentan-1-one
CID 5380121
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E,2R)-4-[(1S)-1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl]but-3-en-2-yl]oxyoxan-2-yl]methyl acetate
CID 101140431
(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E)-2,6,10,15,19,23,27-heptamethyloctacosa-2,4,6,8,10,12,14,16,18,20,22,26-dodecaenoic acid
CID 50986066
(2Z,4E,6E,8E,10E)-10-[(3aS,5aR,7S,9aR,9bS)-7-acetyloxy-3a,6,6,9a-tetramethyl-2-oxo-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-3-ylidene]-2,6-dimethylundeca-2,4,6,8-tetraenoic acid
CID 162886151
10-(7-acetyloxy-3a,6,6,9a-tetramethyl-2-oxo-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-3-ylidene)-2,6-dimethylundeca-2,4,6,8-tetraenoic acid
CID 73119477

Frequently Asked Questions

What is the IUPAC name of 17-(1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl)-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14,16-octaenoic acid?
The IUPAC name of 17-(1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl)-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14,16-octaenoic acid (CID 162874704) is 17-(1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl)-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14,16-octaenoic acid.
What is the SMILES notation for 17-(1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl)-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14,16-octaenoic acid?
The canonical SMILES for 17-(1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl)-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14,16-octaenoic acid is CC(C=CC=C(C)C=CC1(O)C(C)CC(=O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C(=O)O.
What is the InChIKey of 17-(1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl)-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14,16-octaenoic acid?
The InChIKey is FDJMTBRSNJXYKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40O4/c1-22(12-8-9-13-23(2)16-11-17-25(4)28(32)33)14-10-15-24(3)18-19-30(34)26(5)20-27(31)21-29(30,6)7/h8-19,26,34H,20-21H2,1-7H3,(H,32,33).
What are the key properties of 17-(1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl)-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14,16-octaenoic acid?
17-(1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl)-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14,16-octaenoic acid has a molecular weight of 464.65 g/mol, XLogP of 6.84, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl)-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14,16-octaenoic acid is sourced from PubChem (CID 162874704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).