(9S)-9,18-dihydroxyoctadecanoic acid

C18H36O4 — CID 163000133

IUPAC(9S)-9,18-dihydroxyoctadecanoic acid
SMILESO=C(O)CCCCCCC[C@@H](O)CCCCCCCCCO
InChIInChI=1S/C18H36O4/c19-16-12-8-3-1-2-5-9-13-17(20)14-10-6-4-7-11-15-18(21)22/h17,19-20H,1-16H2,(H,21,22)/t17-/m0/s1
InChIKeyBTDPBXZCKBVWTJ-KRWDZBQOSA-N
MW316.48 g/mol
LogP4.28
Rot. Bonds17

About (9S)-9,18-dihydroxyoctadecanoic acid

(9S)-9,18-dihydroxyoctadecanoic acid (PubChem CID 163000133) has the molecular formula C18H36O4 and a molecular weight of 316.48 g/mol. Its IUPAC name is (9S)-9,18-dihydroxyoctadecanoic acid.

Molecular Properties

Compound Name(9S)-9,18-dihydroxyoctadecanoic acid
PubChem CID163000133
Molecular FormulaC18H36O4
Molecular Weight316.48 g/mol
Exact Mass316.26
IUPAC Name(9S)-9,18-dihydroxyoctadecanoic acid
SMILESO=C(O)CCCCCCC[C@@H](O)CCCCCCCCCO
InChIInChI=1S/C18H36O4/c19-16-12-8-3-1-2-5-9-13-17(20)14-10-6-4-7-11-15-18(21)22/h17,19-20H,1-16H2,(H,21,22)/t17-/m0/s1
InChIKeyBTDPBXZCKBVWTJ-KRWDZBQOSA-N
XLogP4.28
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.48
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,12-dihydroxydodecanoic acid
CID 90020174
5-hydroxytridecanedioic acid
CID 139805426
(9R,10R)-9,10,16-trihydroxyhexadecanoic acid
CID 7060884
(9S,10S)-9,10,16-trihydroxyhexadecanoic acid
CID 7269318
6-(6,12-dihydroxydodecanoyloxy)hexanoic acid
CID 87377073
18,19-dihydroxynonadecanoic acid
CID 87167042
butane-1,4-diol;hexanedioic acid;bis(hexane-1,6-diol)
CID 161164712
38-hydroxyoctatriacontanoic acid
CID 18981443
31-hydroxyhentriacontanoic acid
CID 71339995
(E)-7,10,18-trihydroxyoctadec-8-enoic acid
CID 146242215
hexane-1,6-diol;tetradecanedioic acid
CID 158984327
10-hydroxydecanoic acid
CID 138734563

Frequently Asked Questions

What is the IUPAC name of (9S)-9,18-dihydroxyoctadecanoic acid?
The IUPAC name of (9S)-9,18-dihydroxyoctadecanoic acid (CID 163000133) is (9S)-9,18-dihydroxyoctadecanoic acid.
What is the SMILES notation for (9S)-9,18-dihydroxyoctadecanoic acid?
The canonical SMILES for (9S)-9,18-dihydroxyoctadecanoic acid is O=C(O)CCCCCCC[C@@H](O)CCCCCCCCCO.
What is the InChIKey of (9S)-9,18-dihydroxyoctadecanoic acid?
The InChIKey is BTDPBXZCKBVWTJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H36O4/c19-16-12-8-3-1-2-5-9-13-17(20)14-10-6-4-7-11-15-18(21)22/h17,19-20H,1-16H2,(H,21,22)/t17-/m0/s1.
What are the key properties of (9S)-9,18-dihydroxyoctadecanoic acid?
(9S)-9,18-dihydroxyoctadecanoic acid has a molecular weight of 316.48 g/mol, XLogP of 4.28, 17 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-9,18-dihydroxyoctadecanoic acid is sourced from PubChem (CID 163000133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).