(12R)-2-(2,3-dihydroxypropyl)-12-hydroxyoctadec-9-enoic acid

C21H40O5 — CID 54250434

IUPAC(12R)-2-(2,3-dihydroxypropyl)-12-hydroxyoctadec-9-enoic acid
SMILESCCCCCC[C@@H](O)CC=CCCCCCCC(CC(O)CO)C(=O)O
InChIInChI=1S/C21H40O5/c1-2-3-4-11-14-19(23)15-12-9-7-5-6-8-10-13-18(21(25)26)16-20(24)17-22/h9,12,18-20,22-24H,2-8,10-11,13-17H2,1H3,(H,25,26)/t18?,19-,20?/m1/s1
InChIKeyQWIWFQOAPUJADX-IOJLRTSASA-N
MW372.55 g/mol
LogP4.05
Rot. Bonds18

About (12R)-2-(2,3-dihydroxypropyl)-12-hydroxyoctadec-9-enoic acid

(12R)-2-(2,3-dihydroxypropyl)-12-hydroxyoctadec-9-enoic acid (PubChem CID 54250434) has the molecular formula C21H40O5 and a molecular weight of 372.55 g/mol. Its IUPAC name is (12R)-2-(2,3-dihydroxypropyl)-12-hydroxyoctadec-9-enoic acid.

Molecular Properties

Compound Name(12R)-2-(2,3-dihydroxypropyl)-12-hydroxyoctadec-9-enoic acid
PubChem CID54250434
Molecular FormulaC21H40O5
Molecular Weight372.55 g/mol
Exact Mass372.29
IUPAC Name(12R)-2-(2,3-dihydroxypropyl)-12-hydroxyoctadec-9-enoic acid
SMILESCCCCCC[C@@H](O)CC=CCCCCCCC(CC(O)CO)C(=O)O
InChIInChI=1S/C21H40O5/c1-2-3-4-11-14-19(23)15-12-9-7-5-6-8-10-13-18(21(25)26)16-20(24)17-22/h9,12,18-20,22-24H,2-8,10-11,13-17H2,1H3,(H,25,26)/t18?,19-,20?/m1/s1
InChIKeyQWIWFQOAPUJADX-IOJLRTSASA-N
XLogP4.05
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.55
LogP ≤ 54.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

(Z,12R)-2-(2,3-dihydroxypropyl)-12-hydroxyoctadec-9-enoic acid
CID 87293567
2-(2,3-dihydroxypropyl)-20,21-dihydroxyhenicos-9-enoic acid;octadec-9-enoic acid
CID 173315364
2-(2,3-dihydroxypropyl)hexadecanoic acid;2,3-dihydroxypropyl (Z)-hexadec-9-enoate
CID 175891795
(E,10S)-henicos-7-en-10-ol
CID 14607531
(Z)-octadec-10-en-8-ol
CID 173051806
(Z)-pentadec-8-en-6-ol
CID 10398809
(2R,4R)-nonadec-6-ene-1,2,4-triol
CID 162937145
(E,2S,4R)-nonadec-6-ene-1,2,4-triol
CID 56590714
2-[(Z)-tetradec-7-enyl]icosanoic acid
CID 56844148
(Z)-2-[(Z)-octadec-9-enyl]docos-13-enoic acid
CID 87920196
2-icos-11-enyltetracos-15-enoic acid
CID 54547643
(Z)-7-hydroxyoctadec-9-enoic acid
CID 101326222

Frequently Asked Questions

What is the IUPAC name of (12R)-2-(2,3-dihydroxypropyl)-12-hydroxyoctadec-9-enoic acid?
The IUPAC name of (12R)-2-(2,3-dihydroxypropyl)-12-hydroxyoctadec-9-enoic acid (CID 54250434) is (12R)-2-(2,3-dihydroxypropyl)-12-hydroxyoctadec-9-enoic acid.
What is the SMILES notation for (12R)-2-(2,3-dihydroxypropyl)-12-hydroxyoctadec-9-enoic acid?
The canonical SMILES for (12R)-2-(2,3-dihydroxypropyl)-12-hydroxyoctadec-9-enoic acid is CCCCCC[C@@H](O)CC=CCCCCCCC(CC(O)CO)C(=O)O.
What is the InChIKey of (12R)-2-(2,3-dihydroxypropyl)-12-hydroxyoctadec-9-enoic acid?
The InChIKey is QWIWFQOAPUJADX-IOJLRTSASA-N. The full InChI is InChI=1S/C21H40O5/c1-2-3-4-11-14-19(23)15-12-9-7-5-6-8-10-13-18(21(25)26)16-20(24)17-22/h9,12,18-20,22-24H,2-8,10-11,13-17H2,1H3,(H,25,26)/t18?,19-,20?/m1/s1.
What are the key properties of (12R)-2-(2,3-dihydroxypropyl)-12-hydroxyoctadec-9-enoic acid?
(12R)-2-(2,3-dihydroxypropyl)-12-hydroxyoctadec-9-enoic acid has a molecular weight of 372.55 g/mol, XLogP of 4.05, 18 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (12R)-2-(2,3-dihydroxypropyl)-12-hydroxyoctadec-9-enoic acid is sourced from PubChem (CID 54250434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).