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

C9H14O2 — CID 59888264

IUPAC(2E)-2,3,4-trimethylhexa-2,4-dienoic acid
SMILESCC=C(C)/C(C)=C(\C)C(=O)O
InChIInChI=1S/C9H14O2/c1-5-6(2)7(3)8(4)9(10)11/h5H,1-4H3,(H,10,11)/b6-5?,8-7+
InChIKeyPYWNEAZUMAMVGJ-GCSGCOTJSA-N
MW154.21 g/mol
LogP2.37
Rot. Bonds2

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

(2E)-2,3,4-trimethylhexa-2,4-dienoic acid (PubChem CID 59888264) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is (2E)-2,3,4-trimethylhexa-2,4-dienoic acid.

Molecular Properties

Compound Name(2E)-2,3,4-trimethylhexa-2,4-dienoic acid
PubChem CID59888264
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name(2E)-2,3,4-trimethylhexa-2,4-dienoic acid
SMILESCC=C(C)/C(C)=C(\C)C(=O)O
InChIInChI=1S/C9H14O2/c1-5-6(2)7(3)8(4)9(10)11/h5H,1-4H3,(H,10,11)/b6-5?,8-7+
InChIKeyPYWNEAZUMAMVGJ-GCSGCOTJSA-N
XLogP2.37
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2,3-dimethylbut-2-enedioic acid
CID 88647549
methane;(2E,4Z,6E)-3,4,5,6-tetramethylocta-2,4,6-triene
CID 144531005
(E)-2-methylbut-2-enoic acid;hydrochloride
CID 87583281
2-methylbut-2-enoic acid;yttrium
CID 76824008
2-methylbut-2-enoic acid;silane
CID 173038853
acetic acid;(E)-2-methylbut-2-enoic acid
CID 88739712
sodium;(Z)-2,3-dimethylbut-2-enedioic acid;hydride
CID 175588554
buta-1,3-diene;2,3-dimethylbut-2-enedioic acid
CID 173437060
N,N-dimethylmethanamine;(E)-2-methylbut-2-enoic acid
CID 173038911
2,3,4,5,6-pentamethylocta-2,4,6-triene
CID 59782678
cyclodecane;methanol;2-methylbut-2-enoic acid
CID 174824435
tris(cyclodecane);methanol;2-methylbut-2-enoic acid
CID 174470242

Frequently Asked Questions

What is the IUPAC name of (2E)-2,3,4-trimethylhexa-2,4-dienoic acid?
The IUPAC name of (2E)-2,3,4-trimethylhexa-2,4-dienoic acid (CID 59888264) is (2E)-2,3,4-trimethylhexa-2,4-dienoic acid.
What is the SMILES notation for (2E)-2,3,4-trimethylhexa-2,4-dienoic acid?
The canonical SMILES for (2E)-2,3,4-trimethylhexa-2,4-dienoic acid is CC=C(C)/C(C)=C(\C)C(=O)O.
What is the InChIKey of (2E)-2,3,4-trimethylhexa-2,4-dienoic acid?
The InChIKey is PYWNEAZUMAMVGJ-GCSGCOTJSA-N. The full InChI is InChI=1S/C9H14O2/c1-5-6(2)7(3)8(4)9(10)11/h5H,1-4H3,(H,10,11)/b6-5?,8-7+.
What are the key properties of (2E)-2,3,4-trimethylhexa-2,4-dienoic acid?
(2E)-2,3,4-trimethylhexa-2,4-dienoic acid has a molecular weight of 154.21 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2,3,4-trimethylhexa-2,4-dienoic acid is sourced from PubChem (CID 59888264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).