heptadec-16-ynoic acid

C17H30O2 — CID 5312626

IUPACheptadec-16-ynoic acid
SMILESC#CCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C17H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h1H,3-16H2,(H,18,19)
InChIKeyRNSFDLGSPZXGGP-UHFFFAOYSA-N
MW266.42 g/mol
LogP5.17
Rot. Bonds14

About heptadec-16-ynoic acid

heptadec-16-ynoic acid (PubChem CID 5312626) has the molecular formula C17H30O2 and a molecular weight of 266.42 g/mol. Its IUPAC name is heptadec-16-ynoic acid.

Molecular Properties

Compound Nameheptadec-16-ynoic acid
PubChem CID5312626
Molecular FormulaC17H30O2
Molecular Weight266.42 g/mol
Exact Mass266.22
IUPAC Nameheptadec-16-ynoic acid
SMILESC#CCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C17H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h1H,3-16H2,(H,18,19)
InChIKeyRNSFDLGSPZXGGP-UHFFFAOYSA-N
XLogP5.17
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds14
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

6-(hex-5-ynylamino)hexanoic acid
CID 106212008
tetradec-13-ynamide
CID 19767571
tetracos-12-ynedioic acid
CID 14631215
14-(3-pent-4-ynyldiazirin-3-yl)tetradecanoic acid
CID 122553591
undec-10-ynoyl chloride
CID 15389915
deca-7,9-diynoic acid
CID 23238817
decanedioic acid;hexanedioic acid;octanedioic acid
CID 159110511
heptadecanedioic acid
CID 3083765
decanedioic acid;hexanedioic acid;nonanedioic acid;octanedioic acid
CID 159068248
tetradecanedioic acid
CID 13185
decanedioic acid;tris(nonanedioic acid)
CID 159759294
tridecanedioic acid;undecanedioic acid
CID 158333715

Frequently Asked Questions

What is the IUPAC name of heptadec-16-ynoic acid?
The IUPAC name of heptadec-16-ynoic acid (CID 5312626) is heptadec-16-ynoic acid.
What is the SMILES notation for heptadec-16-ynoic acid?
The canonical SMILES for heptadec-16-ynoic acid is C#CCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of heptadec-16-ynoic acid?
The InChIKey is RNSFDLGSPZXGGP-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/h1H,3-16H2,(H,18,19).
What are the key properties of heptadec-16-ynoic acid?
heptadec-16-ynoic acid has a molecular weight of 266.42 g/mol, XLogP of 5.17, 14 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for heptadec-16-ynoic acid is sourced from PubChem (CID 5312626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).