(2E,4E)-2,4,6-trimethylhepta-2,4-dienoic acid

C10H16O2 — CID 118877849

IUPAC(2E,4E)-2,4,6-trimethylhepta-2,4-dienoic acid
SMILESCC(=C\C(C)C)/C=C(\C)C(=O)O
InChIInChI=1S/C10H16O2/c1-7(2)5-8(3)6-9(4)10(11)12/h5-7H,1-4H3,(H,11,12)/b8-5+,9-6+
InChIKeySQCRSWGADNUQLS-XVYDYJIPSA-N
MW168.24 g/mol
LogP2.62
Rot. Bonds3

About (2E,4E)-2,4,6-trimethylhepta-2,4-dienoic acid

(2E,4E)-2,4,6-trimethylhepta-2,4-dienoic acid (PubChem CID 118877849) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is (2E,4E)-2,4,6-trimethylhepta-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-2,4,6-trimethylhepta-2,4-dienoic acid
PubChem CID118877849
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name(2E,4E)-2,4,6-trimethylhepta-2,4-dienoic acid
SMILESCC(=C\C(C)C)/C=C(\C)C(=O)O
InChIInChI=1S/C10H16O2/c1-7(2)5-8(3)6-9(4)10(11)12/h5-7H,1-4H3,(H,11,12)/b8-5+,9-6+
InChIKeySQCRSWGADNUQLS-XVYDYJIPSA-N
XLogP2.62
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.62
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,4E)-4,6-dimethylhepta-2,4-dien-2-amine
CID 163732372
bis((E)-2-methylbut-2-enedioic acid);zirconium
CID 146019810
5-ethyl-2-methyl-4-oxohept-2-enoic acid
CID 173318220
di(propan-2-yl)tin;(Z)-2-methylbut-2-enedioic acid
CID 159532184
5,7-dimethylocta-3,5-dien-2-one
CID 130754932
2-acetyl-4-methylpent-2-enoic acid
CID 71401454
4-chloro-2-methyl-4-oxobut-2-enoic acid
CID 91524187
strontium;hydride;(E)-2-methylbut-2-enedioic acid
CID 173151439
5-hydroxy-2,4-dimethylhex-2-enoic acid
CID 54037890
4-ethyl-5-hydroxy-2-methylhexa-2,4-dienoic acid
CID 163057960
(E)-4-amino-2,5-dimethylhex-2-enoic acid
CID 22922617
but-2-enedioic acid;2-methylbut-2-enedioic acid
CID 173069076

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-2,4,6-trimethylhepta-2,4-dienoic acid?
The IUPAC name of (2E,4E)-2,4,6-trimethylhepta-2,4-dienoic acid (CID 118877849) is (2E,4E)-2,4,6-trimethylhepta-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-2,4,6-trimethylhepta-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-2,4,6-trimethylhepta-2,4-dienoic acid is CC(=C\C(C)C)/C=C(\C)C(=O)O.
What is the InChIKey of (2E,4E)-2,4,6-trimethylhepta-2,4-dienoic acid?
The InChIKey is SQCRSWGADNUQLS-XVYDYJIPSA-N. The full InChI is InChI=1S/C10H16O2/c1-7(2)5-8(3)6-9(4)10(11)12/h5-7H,1-4H3,(H,11,12)/b8-5+,9-6+.
What are the key properties of (2E,4E)-2,4,6-trimethylhepta-2,4-dienoic acid?
(2E,4E)-2,4,6-trimethylhepta-2,4-dienoic acid has a molecular weight of 168.24 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-2,4,6-trimethylhepta-2,4-dienoic acid is sourced from PubChem (CID 118877849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).