dimethyl 2,2-bis(4-methylpenta-2,3-dienyl)propanedioate

C17H24O4 — CID 16679745

IUPACdimethyl 2,2-bis(4-methylpenta-2,3-dienyl)propanedioate
SMILESCOC(=O)C(CC=C=C(C)C)(CC=C=C(C)C)C(=O)OC
InChIInChI=1S/C17H24O4/c1-13(2)9-7-11-17(15(18)20-5,16(19)21-6)12-8-10-14(3)4/h7-8H,11-12H2,1-6H3
InChIKeySQPJAZJBSQCFTR-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.34
Rot. Bonds6

About dimethyl 2,2-bis(4-methylpenta-2,3-dienyl)propanedioate

dimethyl 2,2-bis(4-methylpenta-2,3-dienyl)propanedioate (PubChem CID 16679745) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is dimethyl 2,2-bis(4-methylpenta-2,3-dienyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2,2-bis(4-methylpenta-2,3-dienyl)propanedioate
PubChem CID16679745
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Namedimethyl 2,2-bis(4-methylpenta-2,3-dienyl)propanedioate
SMILESCOC(=O)C(CC=C=C(C)C)(CC=C=C(C)C)C(=O)OC
InChIInChI=1S/C17H24O4/c1-13(2)9-7-11-17(15(18)20-5,16(19)21-6)12-8-10-14(3)4/h7-8H,11-12H2,1-6H3
InChIKeySQPJAZJBSQCFTR-UHFFFAOYSA-N
XLogP3.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2,2-bis(4-methylpenta-2,3-dienyl)propanedioate?
The IUPAC name of dimethyl 2,2-bis(4-methylpenta-2,3-dienyl)propanedioate (CID 16679745) is dimethyl 2,2-bis(4-methylpenta-2,3-dienyl)propanedioate.
What is the SMILES notation for dimethyl 2,2-bis(4-methylpenta-2,3-dienyl)propanedioate?
The canonical SMILES for dimethyl 2,2-bis(4-methylpenta-2,3-dienyl)propanedioate is COC(=O)C(CC=C=C(C)C)(CC=C=C(C)C)C(=O)OC.
What is the InChIKey of dimethyl 2,2-bis(4-methylpenta-2,3-dienyl)propanedioate?
The InChIKey is SQPJAZJBSQCFTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4/c1-13(2)9-7-11-17(15(18)20-5,16(19)21-6)12-8-10-14(3)4/h7-8H,11-12H2,1-6H3.
What are the key properties of dimethyl 2,2-bis(4-methylpenta-2,3-dienyl)propanedioate?
dimethyl 2,2-bis(4-methylpenta-2,3-dienyl)propanedioate has a molecular weight of 292.38 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,2-bis(4-methylpenta-2,3-dienyl)propanedioate is sourced from PubChem (CID 16679745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).