(2E,4E)-5-ethenyl-2,6-dimethylhepta-2,4,6-trienoic acid

C11H14O2 — CID 144874397

IUPAC(2E,4E)-5-ethenyl-2,6-dimethylhepta-2,4,6-trienoic acid
SMILESC=C/C(=C\C=C(/C)C(=O)O)C(=C)C
InChIInChI=1S/C11H14O2/c1-5-10(8(2)3)7-6-9(4)11(12)13/h5-7H,1-2H2,3-4H3,(H,12,13)/b9-6+,10-7+
InChIKeyVCHFNRHCNZTZJN-KZZDLZNXSA-N
MW178.23 g/mol
LogP2.71
Rot. Bonds4

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

(2E,4E)-5-ethenyl-2,6-dimethylhepta-2,4,6-trienoic acid (PubChem CID 144874397) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is (2E,4E)-5-ethenyl-2,6-dimethylhepta-2,4,6-trienoic acid.

Molecular Properties

Compound Name(2E,4E)-5-ethenyl-2,6-dimethylhepta-2,4,6-trienoic acid
PubChem CID144874397
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name(2E,4E)-5-ethenyl-2,6-dimethylhepta-2,4,6-trienoic acid
SMILESC=C/C(=C\C=C(/C)C(=O)O)C(=C)C
InChIInChI=1S/C11H14O2/c1-5-10(8(2)3)7-6-9(4)11(12)13/h5-7H,1-2H2,3-4H3,(H,12,13)/b9-6+,10-7+
InChIKeyVCHFNRHCNZTZJN-KZZDLZNXSA-N
XLogP2.71
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 52.71
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

(2E)-2,5-dimethylhexa-2,4-dienoic acid
CID 18632121
ethane;(3E)-3-ethenyl-2-methylhexa-1,3,5-triene;2-methylprop-1-ene
CID 142058077
ethane;2-methylprop-2-enoic acid;prop-2-enoic acid
CID 173217491
2-methylprop-2-enoic acid;propan-2-one;prop-2-enoic acid
CID 174363133
2-methylprop-2-enoic acid;tris(prop-1-ene)
CID 160578185
2-methylprop-2-enoic acid;prop-2-enoic acid;silylsilane
CID 173358641
(2E,4Z)-2-ethenyl-5-(methylamino)hexa-2,4-dienoic acid
CID 166647606
(2E,4Z)-2-methyl-5-(methylideneamino)hexa-2,4-dienoic acid
CID 134400268
ethenamine;2-methylprop-2-enoic acid
CID 18702482
2-methylprop-2-enoic acid;propane-1,3-diol;bis(prop-2-enoic acid)
CID 162080940
2-methylprop-1-ene;2-methylprop-2-enoic acid;prop-1-ene;prop-2-enoic acid
CID 162195098
2-(2-cyanoprop-1-enyl)-5-methylhexa-2,4-dienedioic acid
CID 89396921

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-ethenyl-2,6-dimethylhepta-2,4,6-trienoic acid?
The IUPAC name of (2E,4E)-5-ethenyl-2,6-dimethylhepta-2,4,6-trienoic acid (CID 144874397) is (2E,4E)-5-ethenyl-2,6-dimethylhepta-2,4,6-trienoic acid.
What is the SMILES notation for (2E,4E)-5-ethenyl-2,6-dimethylhepta-2,4,6-trienoic acid?
The canonical SMILES for (2E,4E)-5-ethenyl-2,6-dimethylhepta-2,4,6-trienoic acid is C=C/C(=C\C=C(/C)C(=O)O)C(=C)C.
What is the InChIKey of (2E,4E)-5-ethenyl-2,6-dimethylhepta-2,4,6-trienoic acid?
The InChIKey is VCHFNRHCNZTZJN-KZZDLZNXSA-N. The full InChI is InChI=1S/C11H14O2/c1-5-10(8(2)3)7-6-9(4)11(12)13/h5-7H,1-2H2,3-4H3,(H,12,13)/b9-6+,10-7+.
What are the key properties of (2E,4E)-5-ethenyl-2,6-dimethylhepta-2,4,6-trienoic acid?
(2E,4E)-5-ethenyl-2,6-dimethylhepta-2,4,6-trienoic acid has a molecular weight of 178.23 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-ethenyl-2,6-dimethylhepta-2,4,6-trienoic acid is sourced from PubChem (CID 144874397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).