(4R)-4-hydroxyheptadec-2-ynoic acid

C17H30O3 — CID 129385754

IUPAC(4R)-4-hydroxyheptadec-2-ynoic acid
SMILESCCCCCCCCCCCCC[C@@H](O)C#CC(=O)O
InChIInChI=1S/C17H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(18)14-15-17(19)20/h16,18H,2-13H2,1H3,(H,19,20)/t16-/m1/s1
InChIKeyPBTOIKNVMSHSAN-MRXNPFEDSA-N
MW282.42 g/mol
LogP4.14
Rot. Bonds12

About (4R)-4-hydroxyheptadec-2-ynoic acid

(4R)-4-hydroxyheptadec-2-ynoic acid (PubChem CID 129385754) has the molecular formula C17H30O3 and a molecular weight of 282.42 g/mol. Its IUPAC name is (4R)-4-hydroxyheptadec-2-ynoic acid.

Molecular Properties

Compound Name(4R)-4-hydroxyheptadec-2-ynoic acid
PubChem CID129385754
Molecular FormulaC17H30O3
Molecular Weight282.42 g/mol
Exact Mass282.22
IUPAC Name(4R)-4-hydroxyheptadec-2-ynoic acid
SMILESCCCCCCCCCCCCC[C@@H](O)C#CC(=O)O
InChIInChI=1S/C17H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(18)14-15-17(19)20/h16,18H,2-13H2,1H3,(H,19,20)/t16-/m1/s1
InChIKeyPBTOIKNVMSHSAN-MRXNPFEDSA-N
XLogP4.14
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.42
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4R)-4-hydroxyheptadec-2-ynoic acid 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

4-hydroxydec-2-ynoic acid
CID 86013126
(5R)-2-methyldodec-1-en-3-yn-5-ol
CID 71614596
acetic acid;1-bromonon-2-yn-4-ol
CID 71364762
tetracos-13-yn-12-ol
CID 169488986
heptacos-10-yn-9-ol
CID 11058298
9-hydroxydodec-7-yn-6-one
CID 10965448
(17R)-17-hydroxyhenicos-2-ynoic acid
CID 91327191
7-hydroxydodec-5-ynoic acid
CID 169494808
decane;dodecane-1,1-diol
CID 162011285
heptane-1,1-diol;hexane-1,1-diol
CID 161393558
nonacosane-1,1-diol
CID 23066924
tetradecane-1,1-diol;tridecane-1,1-diol
CID 87487679

Frequently Asked Questions

What is the IUPAC name of (4R)-4-hydroxyheptadec-2-ynoic acid?
The IUPAC name of (4R)-4-hydroxyheptadec-2-ynoic acid (CID 129385754) is (4R)-4-hydroxyheptadec-2-ynoic acid.
What is the SMILES notation for (4R)-4-hydroxyheptadec-2-ynoic acid?
The canonical SMILES for (4R)-4-hydroxyheptadec-2-ynoic acid is CCCCCCCCCCCCC[C@@H](O)C#CC(=O)O.
What is the InChIKey of (4R)-4-hydroxyheptadec-2-ynoic acid?
The InChIKey is PBTOIKNVMSHSAN-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(18)14-15-17(19)20/h16,18H,2-13H2,1H3,(H,19,20)/t16-/m1/s1.
What are the key properties of (4R)-4-hydroxyheptadec-2-ynoic acid?
(4R)-4-hydroxyheptadec-2-ynoic acid has a molecular weight of 282.42 g/mol, XLogP of 4.14, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-hydroxyheptadec-2-ynoic acid is sourced from PubChem (CID 129385754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).