(E,7R,8S,18S)-7-hydroxy-8,18-dimethylicos-9-enoic acid

C22H42O3 — CID 162859448

IUPAC(E,7R,8S,18S)-7-hydroxy-8,18-dimethylicos-9-enoic acid
SMILESCC[C@H](C)CCCCCCC/C=C/[C@H](C)[C@H](O)CCCCCC(=O)O
InChIInChI=1S/C22H42O3/c1-4-19(2)15-11-8-6-5-7-9-12-16-20(3)21(23)17-13-10-14-18-22(24)25/h12,16,19-21,23H,4-11,13-15,17-18H2,1-3H3,(H,24,25)/b16-12+/t19-,20-,21+/m0/s1
InChIKeyFVAQKIAHIHAUHV-DIMYTHDMSA-N
MW354.58 g/mol
LogP6.35
Rot. Bonds17

About (E,7R,8S,18S)-7-hydroxy-8,18-dimethylicos-9-enoic acid

(E,7R,8S,18S)-7-hydroxy-8,18-dimethylicos-9-enoic acid (PubChem CID 162859448) has the molecular formula C22H42O3 and a molecular weight of 354.58 g/mol. Its IUPAC name is (E,7R,8S,18S)-7-hydroxy-8,18-dimethylicos-9-enoic acid.

Molecular Properties

Compound Name(E,7R,8S,18S)-7-hydroxy-8,18-dimethylicos-9-enoic acid
PubChem CID162859448
Molecular FormulaC22H42O3
Molecular Weight354.58 g/mol
Exact Mass354.31
IUPAC Name(E,7R,8S,18S)-7-hydroxy-8,18-dimethylicos-9-enoic acid
SMILESCC[C@H](C)CCCCCCC/C=C/[C@H](C)[C@H](O)CCCCCC(=O)O
InChIInChI=1S/C22H42O3/c1-4-19(2)15-11-8-6-5-7-9-12-16-20(3)21(23)17-13-10-14-18-22(24)25/h12,16,19-21,23H,4-11,13-15,17-18H2,1-3H3,(H,24,25)/b16-12+/t19-,20-,21+/m0/s1
InChIKeyFVAQKIAHIHAUHV-DIMYTHDMSA-N
XLogP6.35
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.58
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(8S,9R)-9-hydroxy-8-methyltridec-6-enoic acid
CID 54091133
(Z,14S)-14-methylhexadec-9-enoic acid
CID 163004277
(16S)-16-methyloctadeca-5,9-dienoic acid
CID 162859481
(18R)-18-methylicosanoic acid
CID 71587706
(5Z,9Z,12Z,15Z,18Z,21Z,34S)-34-methylhexatriaconta-5,9,12,15,18,21-hexaenoic acid
CID 52921771
(E)-10,11-dihydroxyoctadec-12-enoic acid
CID 44633868
(E,11R)-11-hydroxytridec-9-enoic acid
CID 162884885
(Z)-19-methyltricos-9-enoic acid
CID 170905210
(Z,17R,18R)-17,18-dihydroxyicos-5-enoic acid
CID 131704448
(7R,8R,9S)-7,8,9-trihydroxyhexadec-10-enoic acid
CID 163042418
(E,13R)-13-hydroxyoctadec-11-enoic acid
CID 56935869
(Z,16R)-16-hydroxyhenicos-14-enoic acid
CID 11439238

Frequently Asked Questions

What is the IUPAC name of (E,7R,8S,18S)-7-hydroxy-8,18-dimethylicos-9-enoic acid?
The IUPAC name of (E,7R,8S,18S)-7-hydroxy-8,18-dimethylicos-9-enoic acid (CID 162859448) is (E,7R,8S,18S)-7-hydroxy-8,18-dimethylicos-9-enoic acid.
What is the SMILES notation for (E,7R,8S,18S)-7-hydroxy-8,18-dimethylicos-9-enoic acid?
The canonical SMILES for (E,7R,8S,18S)-7-hydroxy-8,18-dimethylicos-9-enoic acid is CC[C@H](C)CCCCCCC/C=C/[C@H](C)[C@H](O)CCCCCC(=O)O.
What is the InChIKey of (E,7R,8S,18S)-7-hydroxy-8,18-dimethylicos-9-enoic acid?
The InChIKey is FVAQKIAHIHAUHV-DIMYTHDMSA-N. The full InChI is InChI=1S/C22H42O3/c1-4-19(2)15-11-8-6-5-7-9-12-16-20(3)21(23)17-13-10-14-18-22(24)25/h12,16,19-21,23H,4-11,13-15,17-18H2,1-3H3,(H,24,25)/b16-12+/t19-,20-,21+/m0/s1.
What are the key properties of (E,7R,8S,18S)-7-hydroxy-8,18-dimethylicos-9-enoic acid?
(E,7R,8S,18S)-7-hydroxy-8,18-dimethylicos-9-enoic acid has a molecular weight of 354.58 g/mol, XLogP of 6.35, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,7R,8S,18S)-7-hydroxy-8,18-dimethylicos-9-enoic acid is sourced from PubChem (CID 162859448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).