(2S)-2-hydroxyoctadecanoate

C18H35O3- — CID 21145041

IUPAC(2S)-2-hydroxyoctadecanoate
SMILESCCCCCCCCCCCCCCCC[C@H](O)C(=O)[O-]
InChIInChI=1S/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/p-1/t17-/m0/s1
InChIKeyKIHBGTRZFAVZRV-KRWDZBQOSA-M
MW299.47 g/mol
LogP3.97
Rot. Bonds16

About (2S)-2-hydroxyoctadecanoate

(2S)-2-hydroxyoctadecanoate (PubChem CID 21145041) has the molecular formula C18H35O3- and a molecular weight of 299.47 g/mol. Its IUPAC name is (2S)-2-hydroxyoctadecanoate.

Molecular Properties

Compound Name(2S)-2-hydroxyoctadecanoate
PubChem CID21145041
Molecular FormulaC18H35O3-
Molecular Weight299.47 g/mol
Exact Mass299.26
IUPAC Name(2S)-2-hydroxyoctadecanoate
SMILESCCCCCCCCCCCCCCCC[C@H](O)C(=O)[O-]
InChIInChI=1S/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/p-1/t17-/m0/s1
InChIKeyKIHBGTRZFAVZRV-KRWDZBQOSA-M
XLogP3.97
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.47
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxydocosanoate
CID 22361325
azanium 2-hydroxydodecanoate
CID 139935066
zinc bis(2-hydroxyhexadecanoate)
CID 159204851
strontium bis(2-hydroxytetradecanoate)
CID 19990057
(2R)-2-hydroxyheptanoate
CID 7054559
bis(butan-1-olate);bis(2-hydroxydecanoate);titanium(4+)
CID 173116616
magnesium bis(2-hydroxyhexanoate)
CID 139844837
sodium (Z)-2-hydroxyicos-11-enoate
CID 141048065
(12Z,15Z,18Z,21Z,24Z)-2-hydroxytriaconta-12,15,18,21,24-pentaenoate
CID 86583452
sodium 5-heptyl-2-hydroxy-4-oxotetradecanoate
CID 88635824
2-hydroxydecanoic acid
CID 161255514
2-hydroxytridecanoic acid
CID 5282901

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxyoctadecanoate?
The IUPAC name of (2S)-2-hydroxyoctadecanoate (CID 21145041) is (2S)-2-hydroxyoctadecanoate.
What is the SMILES notation for (2S)-2-hydroxyoctadecanoate?
The canonical SMILES for (2S)-2-hydroxyoctadecanoate is CCCCCCCCCCCCCCCC[C@H](O)C(=O)[O-].
What is the InChIKey of (2S)-2-hydroxyoctadecanoate?
The InChIKey is KIHBGTRZFAVZRV-KRWDZBQOSA-M. The full InChI is InChI=1S/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/p-1/t17-/m0/s1.
What are the key properties of (2S)-2-hydroxyoctadecanoate?
(2S)-2-hydroxyoctadecanoate has a molecular weight of 299.47 g/mol, XLogP of 3.97, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxyoctadecanoate is sourced from PubChem (CID 21145041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).