heptadec-2-ynoic acid

C17H30O2 — CID 22600366

IUPACheptadec-2-ynoic acid
SMILESCCCCCCCCCCCCCCC#CC(=O)O
InChIInChI=1S/C17H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-14H2,1H3,(H,18,19)
InChIKeyVHVMWCWIYITOLN-UHFFFAOYSA-N
MW266.42 g/mol
LogP5.17
Rot. Bonds12

About heptadec-2-ynoic acid

heptadec-2-ynoic acid (PubChem CID 22600366) has the molecular formula C17H30O2 and a molecular weight of 266.42 g/mol. Its IUPAC name is heptadec-2-ynoic acid.

Molecular Properties

Compound Nameheptadec-2-ynoic acid
PubChem CID22600366
Molecular FormulaC17H30O2
Molecular Weight266.42 g/mol
Exact Mass266.22
IUPAC Nameheptadec-2-ynoic acid
SMILESCCCCCCCCCCCCCCC#CC(=O)O
InChIInChI=1S/C17H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-14H2,1H3,(H,18,19)
InChIKeyVHVMWCWIYITOLN-UHFFFAOYSA-N
XLogP5.17
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500266.42
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

10-oxohexadec-2-ynoic acid
CID 123950800
carbonic acid;tetradec-7-yne
CID 90353944
(17R)-17-hydroxyhenicos-2-ynoic acid
CID 91327191
undec-3-yn-2-one
CID 15626863
tetradec-7-yn-6-one
CID 12537067
pentadec-8-yn-7-one
CID 10846701
(2S)-2,6-diaminohexanoic acid;bis(icos-2-ynoic acid)
CID 175694524
1-trimethylsilylundec-2-yn-1-one
CID 14026722
10-methoxydec-2-ynoic acid
CID 134919071
2,2-dimethyltridec-4-yn-3-one
CID 15174370
docosa-7,15-diynoic acid
CID 87546312
octadeca-4,8-diynoic acid
CID 5312650

Frequently Asked Questions

What is the IUPAC name of heptadec-2-ynoic acid?
The IUPAC name of heptadec-2-ynoic acid (CID 22600366) is heptadec-2-ynoic acid.
What is the SMILES notation for heptadec-2-ynoic acid?
The canonical SMILES for heptadec-2-ynoic acid is CCCCCCCCCCCCCCC#CC(=O)O.
What is the InChIKey of heptadec-2-ynoic acid?
The InChIKey is VHVMWCWIYITOLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-14H2,1H3,(H,18,19).
What are the key properties of heptadec-2-ynoic acid?
heptadec-2-ynoic acid has a molecular weight of 266.42 g/mol, XLogP of 5.17, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for heptadec-2-ynoic acid is sourced from PubChem (CID 22600366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).