methyl (12S)-12-hydroxyheptadec-13-ynoate

C18H32O3 — CID 10424672

IUPACmethyl (12S)-12-hydroxyheptadec-13-ynoate
SMILESCCCC#C[C@@H](O)CCCCCCCCCCC(=O)OC
InChIInChI=1S/C18H32O3/c1-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21-2/h17,19H,3-10,12-13,15-16H2,1-2H3/t17-/m1/s1
InChIKeyNKEDPDYWDDRDAZ-QGZVFWFLSA-N
MW296.45 g/mol
LogP4.22
Rot. Bonds12

About methyl (12S)-12-hydroxyheptadec-13-ynoate

methyl (12S)-12-hydroxyheptadec-13-ynoate (PubChem CID 10424672) has the molecular formula C18H32O3 and a molecular weight of 296.45 g/mol. Its IUPAC name is methyl (12S)-12-hydroxyheptadec-13-ynoate.

Molecular Properties

Compound Namemethyl (12S)-12-hydroxyheptadec-13-ynoate
PubChem CID10424672
Molecular FormulaC18H32O3
Molecular Weight296.45 g/mol
Exact Mass296.24
IUPAC Namemethyl (12S)-12-hydroxyheptadec-13-ynoate
SMILESCCCC#C[C@@H](O)CCCCCCCCCCC(=O)OC
InChIInChI=1S/C18H32O3/c1-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21-2/h17,19H,3-10,12-13,15-16H2,1-2H3/t17-/m1/s1
InChIKeyNKEDPDYWDDRDAZ-QGZVFWFLSA-N
XLogP4.22
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.45
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (12S)-12-hydroxyheptadec-13-ynoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (12R,13S)-12,13-dihydroxyoctadecanoate
CID 101047817
methyl 11-hydroxyoctadeca-9,12-diynoate
CID 10913809
ethyl 16-hydroxyicos-14-ynoate
CID 86215717
ethyl (17R)-17-hydroxyhenicos-15-ynoate
CID 87948046
methyl (9R)-9-hydroxydocosanoate
CID 134814034
methyl 8-hydroxyhexadecanoate
CID 11323641
methyl 9-hydroxyoctadecanoate
CID 593159
methyl (11S)-11-hydroxyhexadecanoate
CID 10493478
methyl 18,18-dihydroxyoctadecanoate
CID 151355235
methyl 9,9-diethoxy-6-hydroxynon-7-ynoate
CID 135388271
methyl (12S,15S)-12,15-dihydroxydocosanoate
CID 10475282
methyl octadec-9-ynoate
CID 534587

Frequently Asked Questions

What is the IUPAC name of methyl (12S)-12-hydroxyheptadec-13-ynoate?
The IUPAC name of methyl (12S)-12-hydroxyheptadec-13-ynoate (CID 10424672) is methyl (12S)-12-hydroxyheptadec-13-ynoate.
What is the SMILES notation for methyl (12S)-12-hydroxyheptadec-13-ynoate?
The canonical SMILES for methyl (12S)-12-hydroxyheptadec-13-ynoate is CCCC#C[C@@H](O)CCCCCCCCCCC(=O)OC.
What is the InChIKey of methyl (12S)-12-hydroxyheptadec-13-ynoate?
The InChIKey is NKEDPDYWDDRDAZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H32O3/c1-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21-2/h17,19H,3-10,12-13,15-16H2,1-2H3/t17-/m1/s1.
What are the key properties of methyl (12S)-12-hydroxyheptadec-13-ynoate?
methyl (12S)-12-hydroxyheptadec-13-ynoate has a molecular weight of 296.45 g/mol, XLogP of 4.22, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (12S)-12-hydroxyheptadec-13-ynoate is sourced from PubChem (CID 10424672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).