(3E)-3-methoxycarbonyl-5-methylhexa-3,5-dienoic acid

C9H12O4 — CID 14288683

IUPAC(3E)-3-methoxycarbonyl-5-methylhexa-3,5-dienoic acid
SMILESC=C(C)/C=C(\CC(=O)O)C(=O)OC
InChIInChI=1S/C9H12O4/c1-6(2)4-7(5-8(10)11)9(12)13-3/h4H,1,5H2,2-3H3,(H,10,11)/b7-4+
InChIKeyUPVLMGBQKWCLDM-QPJJXVBHSA-N
MW184.19 g/mol
LogP1.14
Rot. Bonds4

About (3E)-3-methoxycarbonyl-5-methylhexa-3,5-dienoic acid

(3E)-3-methoxycarbonyl-5-methylhexa-3,5-dienoic acid (PubChem CID 14288683) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is (3E)-3-methoxycarbonyl-5-methylhexa-3,5-dienoic acid.

Molecular Properties

Compound Name(3E)-3-methoxycarbonyl-5-methylhexa-3,5-dienoic acid
PubChem CID14288683
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name(3E)-3-methoxycarbonyl-5-methylhexa-3,5-dienoic acid
SMILESC=C(C)/C=C(\CC(=O)O)C(=O)OC
InChIInChI=1S/C9H12O4/c1-6(2)4-7(5-8(10)11)9(12)13-3/h4H,1,5H2,2-3H3,(H,10,11)/b7-4+
InChIKeyUPVLMGBQKWCLDM-QPJJXVBHSA-N
XLogP1.14
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3-methoxycarbonylbut-3-enoic acid
CID 4613903
3-methoxycarbonyl-4-methylpent-3-enoic acid
CID 10977723
2-methylidenebutanedioic acid;methyl 2-methylprop-2-enoate
CID 18995564
(Z)-5-butoxy-3-butoxycarbonyl-5-oxopent-3-enoic acid
CID 174870644
(1E)-1-methoxy-3-methylbuta-1,3-dien-1-ol
CID 134856405
methyl (E)-3-hydroxy-2-(hydroxymethyl)prop-2-enoate
CID 89152868
4-fluoro-5-methoxy-3-methyl-5-oxopent-3-enoic acid
CID 90022947
dimethyl 2-(bromomethyl)but-2-enedioate
CID 54512079
methyl 2-hydroxy(113C)prop-2-enoate
CID 102061345
5-methoxy-5-oxopentanoic acid;2-methylbuta-1,3-diene
CID 175088324
dimethyl (Z)-2-[(2-oxopropanoylamino)methyl]but-2-enedioate
CID 11736656
CID 10873931
CID 10873931

Frequently Asked Questions

What is the IUPAC name of (3E)-3-methoxycarbonyl-5-methylhexa-3,5-dienoic acid?
The IUPAC name of (3E)-3-methoxycarbonyl-5-methylhexa-3,5-dienoic acid (CID 14288683) is (3E)-3-methoxycarbonyl-5-methylhexa-3,5-dienoic acid.
What is the SMILES notation for (3E)-3-methoxycarbonyl-5-methylhexa-3,5-dienoic acid?
The canonical SMILES for (3E)-3-methoxycarbonyl-5-methylhexa-3,5-dienoic acid is C=C(C)/C=C(\CC(=O)O)C(=O)OC.
What is the InChIKey of (3E)-3-methoxycarbonyl-5-methylhexa-3,5-dienoic acid?
The InChIKey is UPVLMGBQKWCLDM-QPJJXVBHSA-N. The full InChI is InChI=1S/C9H12O4/c1-6(2)4-7(5-8(10)11)9(12)13-3/h4H,1,5H2,2-3H3,(H,10,11)/b7-4+.
What are the key properties of (3E)-3-methoxycarbonyl-5-methylhexa-3,5-dienoic acid?
(3E)-3-methoxycarbonyl-5-methylhexa-3,5-dienoic acid has a molecular weight of 184.19 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-methoxycarbonyl-5-methylhexa-3,5-dienoic acid is sourced from PubChem (CID 14288683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).