(E,9S)-9-hydroxy-12-oxooctadec-10-enoic acid

C18H32O4 — CID 92966010

IUPAC(E,9S)-9-hydroxy-12-oxooctadec-10-enoic acid
SMILESCCCCCCC(=O)/C=C/[C@@H](O)CCCCCCCC(=O)O
InChIInChI=1S/C18H32O4/c1-2-3-4-8-11-16(19)14-15-17(20)12-9-6-5-7-10-13-18(21)22/h14-15,17,20H,2-13H2,1H3,(H,21,22)/b15-14+/t17-/m0/s1
InChIKeyYTQIAEGEKPKZHB-ZWKQNVPVSA-N
MW312.45 g/mol
LogP4.26
Rot. Bonds15

About (E,9S)-9-hydroxy-12-oxooctadec-10-enoic acid

(E,9S)-9-hydroxy-12-oxooctadec-10-enoic acid (PubChem CID 92966010) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is (E,9S)-9-hydroxy-12-oxooctadec-10-enoic acid.

Molecular Properties

Compound Name(E,9S)-9-hydroxy-12-oxooctadec-10-enoic acid
PubChem CID92966010
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Name(E,9S)-9-hydroxy-12-oxooctadec-10-enoic acid
SMILESCCCCCCC(=O)/C=C/[C@@H](O)CCCCCCCC(=O)O
InChIInChI=1S/C18H32O4/c1-2-3-4-8-11-16(19)14-15-17(20)12-9-6-5-7-10-13-18(21)22/h14-15,17,20H,2-13H2,1H3,(H,21,22)/b15-14+/t17-/m0/s1
InChIKeyYTQIAEGEKPKZHB-ZWKQNVPVSA-N
XLogP4.26
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-7,10-dihydroxyoctadec-8-enoic acid
CID 56776194
(E,10R,13S)-10,13-dihydroxyicos-11-enoic acid
CID 10020286
(E,8R,11S)-8,11-dihydroxyoctadec-9-enoic acid
CID 10448375
(E,10S,13S)-10,13-dihydroxyicos-11-enoic acid
CID 10315363
4-hydroxyheptacos-2-enoic acid
CID 88698148
(E,12R)-12-hydroxyheptadec-10-enoic acid
CID 129382398
(6R,7S,10R)-6,7,10-trihydroxyoctadec-8-enoic acid
CID 162875566
(E,13R)-13-hydroxyoctadec-11-enoic acid
CID 56935869
(Z,16R)-16-hydroxyhenicos-14-enoic acid
CID 11439238
(5S,6Z,8E,10E,12R)-5,12-dihydroxyicosa-6,8,10-trienoic acid
CID 14753472
(Z,5R,8R,11R)-5,8,11-trihydroxyoctadec-9-enoic acid
CID 93472788
(9R,10E)-9-hydroxyoctadeca-10,12-dienoic acid
CID 170924408

Frequently Asked Questions

What is the IUPAC name of (E,9S)-9-hydroxy-12-oxooctadec-10-enoic acid?
The IUPAC name of (E,9S)-9-hydroxy-12-oxooctadec-10-enoic acid (CID 92966010) is (E,9S)-9-hydroxy-12-oxooctadec-10-enoic acid.
What is the SMILES notation for (E,9S)-9-hydroxy-12-oxooctadec-10-enoic acid?
The canonical SMILES for (E,9S)-9-hydroxy-12-oxooctadec-10-enoic acid is CCCCCCC(=O)/C=C/[C@@H](O)CCCCCCCC(=O)O.
What is the InChIKey of (E,9S)-9-hydroxy-12-oxooctadec-10-enoic acid?
The InChIKey is YTQIAEGEKPKZHB-ZWKQNVPVSA-N. The full InChI is InChI=1S/C18H32O4/c1-2-3-4-8-11-16(19)14-15-17(20)12-9-6-5-7-10-13-18(21)22/h14-15,17,20H,2-13H2,1H3,(H,21,22)/b15-14+/t17-/m0/s1.
What are the key properties of (E,9S)-9-hydroxy-12-oxooctadec-10-enoic acid?
(E,9S)-9-hydroxy-12-oxooctadec-10-enoic acid has a molecular weight of 312.45 g/mol, XLogP of 4.26, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,9S)-9-hydroxy-12-oxooctadec-10-enoic acid is sourced from PubChem (CID 92966010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).