dimethyl 2-(4,4-dimethylcyclohex-2-en-1-yl)-2-prop-2-enylpropanedioate

C16H24O4 — CID 101121421

IUPACdimethyl 2-(4,4-dimethylcyclohex-2-en-1-yl)-2-prop-2-enylpropanedioate
SMILESC=CCC(C(=O)OC)(C(=O)OC)C1C=CC(C)(C)CC1
InChIInChI=1S/C16H24O4/c1-6-9-16(13(17)19-4,14(18)20-5)12-7-10-15(2,3)11-8-12/h6-7,10,12H,1,8-9,11H2,2-5H3
InChIKeyYJEICYZBHCNGHC-UHFFFAOYSA-N
MW280.36 g/mol
LogP2.89
Rot. Bonds5

About dimethyl 2-(4,4-dimethylcyclohex-2-en-1-yl)-2-prop-2-enylpropanedioate

dimethyl 2-(4,4-dimethylcyclohex-2-en-1-yl)-2-prop-2-enylpropanedioate (PubChem CID 101121421) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is dimethyl 2-(4,4-dimethylcyclohex-2-en-1-yl)-2-prop-2-enylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-(4,4-dimethylcyclohex-2-en-1-yl)-2-prop-2-enylpropanedioate
PubChem CID101121421
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Namedimethyl 2-(4,4-dimethylcyclohex-2-en-1-yl)-2-prop-2-enylpropanedioate
SMILESC=CCC(C(=O)OC)(C(=O)OC)C1C=CC(C)(C)CC1
InChIInChI=1S/C16H24O4/c1-6-9-16(13(17)19-4,14(18)20-5)12-7-10-15(2,3)11-8-12/h6-7,10,12H,1,8-9,11H2,2-5H3
InChIKeyYJEICYZBHCNGHC-UHFFFAOYSA-N
XLogP2.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.89
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-(4,4-dimethylcyclohex-2-en-1-yl)-2-prop-2-enylpropanedioate?
The IUPAC name of dimethyl 2-(4,4-dimethylcyclohex-2-en-1-yl)-2-prop-2-enylpropanedioate (CID 101121421) is dimethyl 2-(4,4-dimethylcyclohex-2-en-1-yl)-2-prop-2-enylpropanedioate.
What is the SMILES notation for dimethyl 2-(4,4-dimethylcyclohex-2-en-1-yl)-2-prop-2-enylpropanedioate?
The canonical SMILES for dimethyl 2-(4,4-dimethylcyclohex-2-en-1-yl)-2-prop-2-enylpropanedioate is C=CCC(C(=O)OC)(C(=O)OC)C1C=CC(C)(C)CC1.
What is the InChIKey of dimethyl 2-(4,4-dimethylcyclohex-2-en-1-yl)-2-prop-2-enylpropanedioate?
The InChIKey is YJEICYZBHCNGHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4/c1-6-9-16(13(17)19-4,14(18)20-5)12-7-10-15(2,3)11-8-12/h6-7,10,12H,1,8-9,11H2,2-5H3.
What are the key properties of dimethyl 2-(4,4-dimethylcyclohex-2-en-1-yl)-2-prop-2-enylpropanedioate?
dimethyl 2-(4,4-dimethylcyclohex-2-en-1-yl)-2-prop-2-enylpropanedioate has a molecular weight of 280.36 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(4,4-dimethylcyclohex-2-en-1-yl)-2-prop-2-enylpropanedioate is sourced from PubChem (CID 101121421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).