dimethyl 2-(5-methylhexa-1,4-dien-3-yl)propanedioate

C12H18O4 — CID 11550368

IUPACdimethyl 2-(5-methylhexa-1,4-dien-3-yl)propanedioate
SMILESC=CC(C=C(C)C)C(C(=O)OC)C(=O)OC
InChIInChI=1S/C12H18O4/c1-6-9(7-8(2)3)10(11(13)15-4)12(14)16-5/h6-7,9-10H,1H2,2-5H3
InChIKeyCAVTVVJKCLGJRO-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.72
Rot. Bonds5

About dimethyl 2-(5-methylhexa-1,4-dien-3-yl)propanedioate

dimethyl 2-(5-methylhexa-1,4-dien-3-yl)propanedioate (PubChem CID 11550368) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is dimethyl 2-(5-methylhexa-1,4-dien-3-yl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(5-methylhexa-1,4-dien-3-yl)propanedioate
PubChem CID11550368
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Namedimethyl 2-(5-methylhexa-1,4-dien-3-yl)propanedioate
SMILESC=CC(C=C(C)C)C(C(=O)OC)C(=O)OC
InChIInChI=1S/C12H18O4/c1-6-9(7-8(2)3)10(11(13)15-4)12(14)16-5/h6-7,9-10H,1H2,2-5H3
InChIKeyCAVTVVJKCLGJRO-UHFFFAOYSA-N
XLogP1.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(5-methylhexa-1,4-dien-3-yl)propanedioate?
The IUPAC name of dimethyl 2-(5-methylhexa-1,4-dien-3-yl)propanedioate (CID 11550368) is dimethyl 2-(5-methylhexa-1,4-dien-3-yl)propanedioate.
What is the SMILES notation for dimethyl 2-(5-methylhexa-1,4-dien-3-yl)propanedioate?
The canonical SMILES for dimethyl 2-(5-methylhexa-1,4-dien-3-yl)propanedioate is C=CC(C=C(C)C)C(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-(5-methylhexa-1,4-dien-3-yl)propanedioate?
The InChIKey is CAVTVVJKCLGJRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-6-9(7-8(2)3)10(11(13)15-4)12(14)16-5/h6-7,9-10H,1H2,2-5H3.
What are the key properties of dimethyl 2-(5-methylhexa-1,4-dien-3-yl)propanedioate?
dimethyl 2-(5-methylhexa-1,4-dien-3-yl)propanedioate has a molecular weight of 226.27 g/mol, XLogP of 1.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(5-methylhexa-1,4-dien-3-yl)propanedioate is sourced from PubChem (CID 11550368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).