(2E,4E)-3-methylnona-2,4-dienoic acid

C10H16O2 — CID 87750367

IUPAC(2E,4E)-3-methylnona-2,4-dienoic acid
SMILESCCCC/C=C/C(C)=C/C(=O)O
InChIInChI=1S/C10H16O2/c1-3-4-5-6-7-9(2)8-10(11)12/h6-8H,3-5H2,1-2H3,(H,11,12)/b7-6+,9-8+
InChIKeyMNOXTJDQPGMXIM-BLHCBFLLSA-N
MW168.24 g/mol
LogP2.76
Rot. Bonds5

About (2E,4E)-3-methylnona-2,4-dienoic acid

(2E,4E)-3-methylnona-2,4-dienoic acid (PubChem CID 87750367) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is (2E,4E)-3-methylnona-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-3-methylnona-2,4-dienoic acid
PubChem CID87750367
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name(2E,4E)-3-methylnona-2,4-dienoic acid
SMILESCCCC/C=C/C(C)=C/C(=O)O
InChIInChI=1S/C10H16O2/c1-3-4-5-6-7-9(2)8-10(11)12/h6-8H,3-5H2,1-2H3,(H,11,12)/b7-6+,9-8+
InChIKeyMNOXTJDQPGMXIM-BLHCBFLLSA-N
XLogP2.76
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

CID 158204021
CID 158204021
2-hex-1-enylbut-2-enedioic acid
CID 57259789
3-propylnona-2,4-dienoic acid
CID 150996965
(2E,6E,10E,14E,18E)-tricosa-2,6,10,14,18-pentaenoic acid
CID 21286858
zinc;hept-2-enoic acid;oxygen(2-)
CID 160568459
hept-3-en-2-one;oct-3-en-2-one
CID 159843047
cyclopentane;(E)-hept-2-enoic acid
CID 66887361
methane;oct-3-en-2-one
CID 175702789
(Z)-oct-2-enoic acid
CID 5282713
(2Z,4E)-3-methylnona-2,4-dienal
CID 10678430
iron;(E)-oct-2-enoic acid
CID 89456364
undec-2-enoic acid
CID 519180

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-3-methylnona-2,4-dienoic acid?
The IUPAC name of (2E,4E)-3-methylnona-2,4-dienoic acid (CID 87750367) is (2E,4E)-3-methylnona-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-3-methylnona-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-3-methylnona-2,4-dienoic acid is CCCC/C=C/C(C)=C/C(=O)O.
What is the InChIKey of (2E,4E)-3-methylnona-2,4-dienoic acid?
The InChIKey is MNOXTJDQPGMXIM-BLHCBFLLSA-N. The full InChI is InChI=1S/C10H16O2/c1-3-4-5-6-7-9(2)8-10(11)12/h6-8H,3-5H2,1-2H3,(H,11,12)/b7-6+,9-8+.
What are the key properties of (2E,4E)-3-methylnona-2,4-dienoic acid?
(2E,4E)-3-methylnona-2,4-dienoic acid has a molecular weight of 168.24 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-3-methylnona-2,4-dienoic acid is sourced from PubChem (CID 87750367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).