methyl (2Z)-5-methylhexa-2,4-dienoate

C8H12O2 — CID 23246793

IUPACmethyl (2Z)-5-methylhexa-2,4-dienoate
SMILESCOC(=O)/C=C\C=C(C)C
InChIInChI=1S/C8H12O2/c1-7(2)5-4-6-8(9)10-3/h4-6H,1-3H3/b6-4-
InChIKeyKVAJOLKSQLKPHT-XQRVVYSFSA-N
MW140.18 g/mol
LogP1.68
Rot. Bonds2

About methyl (2Z)-5-methylhexa-2,4-dienoate

methyl (2Z)-5-methylhexa-2,4-dienoate (PubChem CID 23246793) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is methyl (2Z)-5-methylhexa-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2Z)-5-methylhexa-2,4-dienoate
PubChem CID23246793
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Namemethyl (2Z)-5-methylhexa-2,4-dienoate
SMILESCOC(=O)/C=C\C=C(C)C
InChIInChI=1S/C8H12O2/c1-7(2)5-4-6-8(9)10-3/h4-6H,1-3H3/b6-4-
InChIKeyKVAJOLKSQLKPHT-XQRVVYSFSA-N
XLogP1.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-5-methylhexa-2,4-dienoate?
The IUPAC name of methyl (2Z)-5-methylhexa-2,4-dienoate (CID 23246793) is methyl (2Z)-5-methylhexa-2,4-dienoate.
What is the SMILES notation for methyl (2Z)-5-methylhexa-2,4-dienoate?
The canonical SMILES for methyl (2Z)-5-methylhexa-2,4-dienoate is COC(=O)/C=C\C=C(C)C.
What is the InChIKey of methyl (2Z)-5-methylhexa-2,4-dienoate?
The InChIKey is KVAJOLKSQLKPHT-XQRVVYSFSA-N. The full InChI is InChI=1S/C8H12O2/c1-7(2)5-4-6-8(9)10-3/h4-6H,1-3H3/b6-4-.
What are the key properties of methyl (2Z)-5-methylhexa-2,4-dienoate?
methyl (2Z)-5-methylhexa-2,4-dienoate has a molecular weight of 140.18 g/mol, XLogP of 1.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-5-methylhexa-2,4-dienoate is sourced from PubChem (CID 23246793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).