(3E)-3-methylnona-3,5,7-trienoic acid

C10H14O2 — CID 134841489

IUPAC(3E)-3-methylnona-3,5,7-trienoic acid
SMILESCC=CC=C/C=C(\C)CC(=O)O
InChIInChI=1S/C10H14O2/c1-3-4-5-6-7-9(2)8-10(11)12/h3-7H,8H2,1-2H3,(H,11,12)/b4-3?,6-5?,9-7+
InChIKeySWFHPRQSRNIKNV-CELRXFIZSA-N
MW166.22 g/mol
LogP2.54
Rot. Bonds4

About (3E)-3-methylnona-3,5,7-trienoic acid

(3E)-3-methylnona-3,5,7-trienoic acid (PubChem CID 134841489) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is (3E)-3-methylnona-3,5,7-trienoic acid.

Molecular Properties

Compound Name(3E)-3-methylnona-3,5,7-trienoic acid
PubChem CID134841489
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name(3E)-3-methylnona-3,5,7-trienoic acid
SMILESCC=CC=C/C=C(\C)CC(=O)O
InChIInChI=1S/C10H14O2/c1-3-4-5-6-7-9(2)8-10(11)12/h3-7H,8H2,1-2H3,(H,11,12)/b4-3?,6-5?,9-7+
InChIKeySWFHPRQSRNIKNV-CELRXFIZSA-N
XLogP2.54
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2E,4Z,6Z)-2-methylocta-2,4,6-trien-1-ol
CID 89381330
(2E)-2-[(E)-but-2-enylidene]butanedioic acid
CID 87666227
ethyl (3E,5Z)-3-methylhepta-3,5-dienoate
CID 59963772
2-methyltetradeca-2,4,6,8,10,12-hexaene
CID 72567686
2-methyldeca-2,4,6,8-tetraene
CID 123313204
hexa-2,4-dienoic acid;prop-1-ene-1,2,3-tricarboxylic acid
CID 88845188
(3E,5E)-3-ethoxycarbonylhepta-3,5-dienoic acid
CID 10703096
(3E,5Z)-6-ethenyl-3,8-dimethylnona-3,5-dienoic acid
CID 143590196
3-oxobutanoic acid
CID 96
(3Z)-3,6-dimethylhepta-3,6-dienoic acid
CID 14844134
penta-1,3-dienylcarbamic acid
CID 152746421
(2E,4E)-hexa-2,4-dienoic acid;hydrogen peroxide
CID 22237716

Frequently Asked Questions

What is the IUPAC name of (3E)-3-methylnona-3,5,7-trienoic acid?
The IUPAC name of (3E)-3-methylnona-3,5,7-trienoic acid (CID 134841489) is (3E)-3-methylnona-3,5,7-trienoic acid.
What is the SMILES notation for (3E)-3-methylnona-3,5,7-trienoic acid?
The canonical SMILES for (3E)-3-methylnona-3,5,7-trienoic acid is CC=CC=C/C=C(\C)CC(=O)O.
What is the InChIKey of (3E)-3-methylnona-3,5,7-trienoic acid?
The InChIKey is SWFHPRQSRNIKNV-CELRXFIZSA-N. The full InChI is InChI=1S/C10H14O2/c1-3-4-5-6-7-9(2)8-10(11)12/h3-7H,8H2,1-2H3,(H,11,12)/b4-3?,6-5?,9-7+.
What are the key properties of (3E)-3-methylnona-3,5,7-trienoic acid?
(3E)-3-methylnona-3,5,7-trienoic acid has a molecular weight of 166.22 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-methylnona-3,5,7-trienoic acid is sourced from PubChem (CID 134841489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).