hexadec-2-enoic acid;hex-4-enoic acid

C22H40O4 — CID 175092895

IUPAChexadec-2-enoic acid;hex-4-enoic acid
SMILESCC=CCCC(=O)O.CCCCCCCCCCCCCC=CC(=O)O
InChIInChI=1S/C16H30O2.C6H10O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;1-2-3-4-5-6(7)8/h14-15H,2-13H2,1H3,(H,17,18);2-3H,4-5H2,1H3,(H,7,8)
InChIKeyKTJQBOJUSLQLPO-UHFFFAOYSA-N
MW368.56 g/mol
LogP6.76
Rot. Bonds16

About hexadec-2-enoic acid;hex-4-enoic acid

hexadec-2-enoic acid;hex-4-enoic acid (PubChem CID 175092895) has the molecular formula C22H40O4 and a molecular weight of 368.56 g/mol. Its IUPAC name is hexadec-2-enoic acid;hex-4-enoic acid.

Molecular Properties

Compound Namehexadec-2-enoic acid;hex-4-enoic acid
PubChem CID175092895
Molecular FormulaC22H40O4
Molecular Weight368.56 g/mol
Exact Mass368.29
IUPAC Namehexadec-2-enoic acid;hex-4-enoic acid
SMILESCC=CCCC(=O)O.CCCCCCCCCCCCCC=CC(=O)O
InChIInChI=1S/C16H30O2.C6H10O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;1-2-3-4-5-6(7)8/h14-15H,2-13H2,1H3,(H,17,18);2-3H,4-5H2,1H3,(H,7,8)
InChIKeyKTJQBOJUSLQLPO-UHFFFAOYSA-N
XLogP6.76
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.56
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

undec-2-enoic acid
CID 519180
tetradec-2-enoic acid;(Z)-tetradec-9-enoic acid
CID 87262111
octadec-2-enoic acid;hydrochloride
CID 175477245
heptadec-4-enoic acid
CID 56621766
(Z)-tetradec-4-enoic acid
CID 5312399
icosa-2,12-dienoic acid
CID 174301675
docos-4-enoic acid
CID 56621449
bis(heptadec-2-enoic acid);zinc
CID 172555643
icosa-2,11-dienoic acid
CID 54537818
alumane;hexadec-2-enoic acid
CID 174818671
nonadec-4-enoic acid
CID 56637756
copper;heptadec-2-enoic acid
CID 174878538

Frequently Asked Questions

What is the IUPAC name of hexadec-2-enoic acid;hex-4-enoic acid?
The IUPAC name of hexadec-2-enoic acid;hex-4-enoic acid (CID 175092895) is hexadec-2-enoic acid;hex-4-enoic acid.
What is the SMILES notation for hexadec-2-enoic acid;hex-4-enoic acid?
The canonical SMILES for hexadec-2-enoic acid;hex-4-enoic acid is CC=CCCC(=O)O.CCCCCCCCCCCCCC=CC(=O)O.
What is the InChIKey of hexadec-2-enoic acid;hex-4-enoic acid?
The InChIKey is KTJQBOJUSLQLPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O2.C6H10O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;1-2-3-4-5-6(7)8/h14-15H,2-13H2,1H3,(H,17,18);2-3H,4-5H2,1H3,(H,7,8).
What are the key properties of hexadec-2-enoic acid;hex-4-enoic acid?
hexadec-2-enoic acid;hex-4-enoic acid has a molecular weight of 368.56 g/mol, XLogP of 6.76, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexadec-2-enoic acid;hex-4-enoic acid is sourced from PubChem (CID 175092895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).