(3E)-octa-3,7-dienoic acid

C8H12O2 — CID 12688314

IUPAC(3E)-octa-3,7-dienoic acid
SMILESC=CCC/C=C/CC(=O)O
InChIInChI=1S/C8H12O2/c1-2-3-4-5-6-7-8(9)10/h2,5-6H,1,3-4,7H2,(H,9,10)/b6-5+
InChIKeyKTAWMPDTYVDICX-AATRIKPKSA-N
MW140.18 g/mol
LogP1.98
Rot. Bonds5

About (3E)-octa-3,7-dienoic acid

(3E)-octa-3,7-dienoic acid (PubChem CID 12688314) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is (3E)-octa-3,7-dienoic acid.

Molecular Properties

Compound Name(3E)-octa-3,7-dienoic acid
PubChem CID12688314
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name(3E)-octa-3,7-dienoic acid
SMILESC=CCC/C=C/CC(=O)O
InChIInChI=1S/C8H12O2/c1-2-3-4-5-6-7-8(9)10/h2,5-6H,1,3-4,7H2,(H,9,10)/b6-5+
InChIKeyKTAWMPDTYVDICX-AATRIKPKSA-N
XLogP1.98
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 51.98
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'}

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Related Compounds

octa-3,7-dienoic acid
CID 71318533
(5E)-deca-1,5,9-triene
CID 5362636
heptadeca-12,16-dienoic acid
CID 91393607
(E)-6-aminohex-3-enoic acid
CID 19017972
oct-3-enedioic acid
CID 162155605
buta-1,3-diene;(E)-pent-3-enoic acid
CID 140509123
docosa-3,6,9,12,15,18-hexaenoic acid
CID 57358010
(E)-7,7-dimethyloct-3-enoic acid
CID 155169121
acetic acid;(5Z)-dodeca-1,5-diene
CID 174529937
(3E,9E,17E)-icosa-3,9,17-trienoic acid
CID 166679790
(3E)-hexadeca-3,14-dienoic acid
CID 175109549
icosa-3,11,17-trienoic acid
CID 162425893

Frequently Asked Questions

What is the IUPAC name of (3E)-octa-3,7-dienoic acid?
The IUPAC name of (3E)-octa-3,7-dienoic acid (CID 12688314) is (3E)-octa-3,7-dienoic acid.
What is the SMILES notation for (3E)-octa-3,7-dienoic acid?
The canonical SMILES for (3E)-octa-3,7-dienoic acid is C=CCC/C=C/CC(=O)O.
What is the InChIKey of (3E)-octa-3,7-dienoic acid?
The InChIKey is KTAWMPDTYVDICX-AATRIKPKSA-N. The full InChI is InChI=1S/C8H12O2/c1-2-3-4-5-6-7-8(9)10/h2,5-6H,1,3-4,7H2,(H,9,10)/b6-5+.
What are the key properties of (3E)-octa-3,7-dienoic acid?
(3E)-octa-3,7-dienoic acid has a molecular weight of 140.18 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-octa-3,7-dienoic acid is sourced from PubChem (CID 12688314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).