3-[(3Z)-hexa-3,5-dienyl]decanoic acid

C16H28O2 — CID 87988632

IUPAC3-[(3Z)-hexa-3,5-dienyl]decanoic acid
SMILESC=C/C=C\CCC(CCCCCCC)CC(=O)O
InChIInChI=1S/C16H28O2/c1-3-5-7-9-11-13-15(14-16(17)18)12-10-8-6-4-2/h4,6,8,15H,2-3,5,7,9-14H2,1H3,(H,17,18)/b8-6-
InChIKeyMBBIGVHNZLTLTK-VURMDHGXSA-N
MW252.40 g/mol
LogP4.96
Rot. Bonds12

About 3-[(3Z)-hexa-3,5-dienyl]decanoic acid

3-[(3Z)-hexa-3,5-dienyl]decanoic acid (PubChem CID 87988632) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is 3-[(3Z)-hexa-3,5-dienyl]decanoic acid.

Molecular Properties

Compound Name3-[(3Z)-hexa-3,5-dienyl]decanoic acid
PubChem CID87988632
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Name3-[(3Z)-hexa-3,5-dienyl]decanoic acid
SMILESC=C/C=C\CCC(CCCCCCC)CC(=O)O
InChIInChI=1S/C16H28O2/c1-3-5-7-9-11-13-15(14-16(17)18)12-10-8-6-4-2/h4,6,8,15H,2-3,5,7,9-14H2,1H3,(H,17,18)/b8-6-
InChIKeyMBBIGVHNZLTLTK-VURMDHGXSA-N
XLogP4.96
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-pentyltrideca-10,12-dienoic acid
CID 173172715
3-hexyldodeca-9,11-dienoic acid
CID 175194896
3-tetradecyloctadecanoic acid
CID 18954670
3-heptylpentanedioic acid
CID 14574131
acetic acid;(13E)-hexadeca-13,15-dien-6-ol
CID 175333798
(Z)-3-hex-5-enyldodec-5-enoic acid
CID 88654309
3-(2-hydroxyethyl)nonanoic acid
CID 87790478
(3S)-3-(hydroxymethyl)decanoic acid
CID 88616770
3-ethylhexadecanoic acid
CID 14298660
3-(3-aminopropyl)decanoic acid
CID 21259292
hexane-2,5-diol;3-hexylundecanoic acid
CID 87784320
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(3-octyltridecanoic acid)
CID 159954799

Frequently Asked Questions

What is the IUPAC name of 3-[(3Z)-hexa-3,5-dienyl]decanoic acid?
The IUPAC name of 3-[(3Z)-hexa-3,5-dienyl]decanoic acid (CID 87988632) is 3-[(3Z)-hexa-3,5-dienyl]decanoic acid.
What is the SMILES notation for 3-[(3Z)-hexa-3,5-dienyl]decanoic acid?
The canonical SMILES for 3-[(3Z)-hexa-3,5-dienyl]decanoic acid is C=C/C=C\CCC(CCCCCCC)CC(=O)O.
What is the InChIKey of 3-[(3Z)-hexa-3,5-dienyl]decanoic acid?
The InChIKey is MBBIGVHNZLTLTK-VURMDHGXSA-N. The full InChI is InChI=1S/C16H28O2/c1-3-5-7-9-11-13-15(14-16(17)18)12-10-8-6-4-2/h4,6,8,15H,2-3,5,7,9-14H2,1H3,(H,17,18)/b8-6-.
What are the key properties of 3-[(3Z)-hexa-3,5-dienyl]decanoic acid?
3-[(3Z)-hexa-3,5-dienyl]decanoic acid has a molecular weight of 252.40 g/mol, XLogP of 4.96, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3Z)-hexa-3,5-dienyl]decanoic acid is sourced from PubChem (CID 87988632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).