heptadec-16-en-12-ynoic acid

C17H28O2 — CID 11594149

IUPACheptadec-16-en-12-ynoic acid
SMILESC=CCCC#CCCCCCCCCCCC(=O)O
InChIInChI=1S/C17H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2H,1,3-4,7-16H2,(H,18,19)
InChIKeyPZTFGAULNIGNTB-UHFFFAOYSA-N
MW264.41 g/mol
LogP4.94
Rot. Bonds12

About heptadec-16-en-12-ynoic acid

heptadec-16-en-12-ynoic acid (PubChem CID 11594149) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is heptadec-16-en-12-ynoic acid.

Molecular Properties

Compound Nameheptadec-16-en-12-ynoic acid
PubChem CID11594149
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Nameheptadec-16-en-12-ynoic acid
SMILESC=CCCC#CCCCCCCCCCCC(=O)O
InChIInChI=1S/C17H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2H,1,3-4,7-16H2,(H,18,19)
InChIKeyPZTFGAULNIGNTB-UHFFFAOYSA-N
XLogP4.94
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Undecylenic Acid
CID 5634
Linolenic Acid
CID 5280934
Palmitoleic Acid
CID 445638
cis-7-Hexadecenoic acid
CID 5318393
Palmitelaidic acid
CID 5282745
9-Decenoic acid
CID 61743
Linseed Acid
CID 860
11-Dodecenoic acid
CID 125207
Ximenynic acid
CID 5312688
9-Hexadecenoic acid
CID 4668
Elaidolinolenic acid
CID 5282822
18-bromo-9E,17E-Octadecadiene-7,15-diynoic acid
CID 9543590

Frequently Asked Questions

What is the IUPAC name of heptadec-16-en-12-ynoic acid?
The IUPAC name of heptadec-16-en-12-ynoic acid (CID 11594149) is heptadec-16-en-12-ynoic acid.
What is the SMILES notation for heptadec-16-en-12-ynoic acid?
The canonical SMILES for heptadec-16-en-12-ynoic acid is C=CCCC#CCCCCCCCCCCC(=O)O.
What is the InChIKey of heptadec-16-en-12-ynoic acid?
The InChIKey is PZTFGAULNIGNTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2H,1,3-4,7-16H2,(H,18,19).
What are the key properties of heptadec-16-en-12-ynoic acid?
heptadec-16-en-12-ynoic acid has a molecular weight of 264.41 g/mol, XLogP of 4.94, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for heptadec-16-en-12-ynoic acid is sourced from PubChem (CID 11594149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).