(2E)-4,5-dimethylhepta-2,6-dienoic acid

C9H14O2 — CID 139530210

IUPAC(2E)-4,5-dimethylhepta-2,6-dienoic acid
SMILESC=CC(C)C(C)/C=C/C(=O)O
InChIInChI=1S/C9H14O2/c1-4-7(2)8(3)5-6-9(10)11/h4-8H,1H2,2-3H3,(H,10,11)/b6-5+
InChIKeyRYEHYBMDGVJFDH-AATRIKPKSA-N
MW154.21 g/mol
LogP2.09
Rot. Bonds4

About (2E)-4,5-dimethylhepta-2,6-dienoic acid

(2E)-4,5-dimethylhepta-2,6-dienoic acid (PubChem CID 139530210) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is (2E)-4,5-dimethylhepta-2,6-dienoic acid.

Molecular Properties

Compound Name(2E)-4,5-dimethylhepta-2,6-dienoic acid
PubChem CID139530210
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name(2E)-4,5-dimethylhepta-2,6-dienoic acid
SMILESC=CC(C)C(C)/C=C/C(=O)O
InChIInChI=1S/C9H14O2/c1-4-7(2)8(3)5-6-9(10)11/h4-8H,1H2,2-3H3,(H,10,11)/b6-5+
InChIKeyRYEHYBMDGVJFDH-AATRIKPKSA-N
XLogP2.09
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3,4-dimethylhexa-1,5-diene
CID 521244
4-methylhepta-2,6-dienoic acid
CID 123607563
2-[(2R)-but-3-en-2-yl]propanedioic acid
CID 87149049
(E)-4-fluoropent-2-enoic acid
CID 87509994
3,4,7,8-tetramethylnona-1,5-diene
CID 123537739
(E,4S)-4-aminopent-2-enoic acid;hydrochloride
CID 87478864
(2E,5E)-4-[(E)-2-carboxyethenyl]hepta-2,5-dienedioic acid
CID 59008552
(E)-3-(but-3-en-2-ylamino)prop-2-enoic acid
CID 103264943
but-1-ene;(Z)-but-2-enedioic acid
CID 88615133
(1Z)-3,4-dimethylhexa-1,5-dien-1-amine
CID 174319915
3-amino-4,5-dimethylhepta-2,6-dienoic acid
CID 73150467
(3E,5S,6R,7E)-2,5,6,9-tetramethyldeca-1,3,7,9-tetraene
CID 11106169

Frequently Asked Questions

What is the IUPAC name of (2E)-4,5-dimethylhepta-2,6-dienoic acid?
The IUPAC name of (2E)-4,5-dimethylhepta-2,6-dienoic acid (CID 139530210) is (2E)-4,5-dimethylhepta-2,6-dienoic acid.
What is the SMILES notation for (2E)-4,5-dimethylhepta-2,6-dienoic acid?
The canonical SMILES for (2E)-4,5-dimethylhepta-2,6-dienoic acid is C=CC(C)C(C)/C=C/C(=O)O.
What is the InChIKey of (2E)-4,5-dimethylhepta-2,6-dienoic acid?
The InChIKey is RYEHYBMDGVJFDH-AATRIKPKSA-N. The full InChI is InChI=1S/C9H14O2/c1-4-7(2)8(3)5-6-9(10)11/h4-8H,1H2,2-3H3,(H,10,11)/b6-5+.
What are the key properties of (2E)-4,5-dimethylhepta-2,6-dienoic acid?
(2E)-4,5-dimethylhepta-2,6-dienoic acid has a molecular weight of 154.21 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-4,5-dimethylhepta-2,6-dienoic acid is sourced from PubChem (CID 139530210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).