dimethyl 2-(5,5-dimethyl-2-prop-1-en-2-ylcyclohexyl)propanedioate

C16H26O4 — CID 101192033

IUPACdimethyl 2-(5,5-dimethyl-2-prop-1-en-2-ylcyclohexyl)propanedioate
SMILESC=C(C)C1CCC(C)(C)CC1C(C(=O)OC)C(=O)OC
InChIInChI=1S/C16H26O4/c1-10(2)11-7-8-16(3,4)9-12(11)13(14(17)19-5)15(18)20-6/h11-13H,1,7-9H2,2-6H3
InChIKeyNLJYWSYMDMCCEI-UHFFFAOYSA-N
MW282.38 g/mol
LogP2.97
Rot. Bonds4

About dimethyl 2-(5,5-dimethyl-2-prop-1-en-2-ylcyclohexyl)propanedioate

dimethyl 2-(5,5-dimethyl-2-prop-1-en-2-ylcyclohexyl)propanedioate (PubChem CID 101192033) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is dimethyl 2-(5,5-dimethyl-2-prop-1-en-2-ylcyclohexyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(5,5-dimethyl-2-prop-1-en-2-ylcyclohexyl)propanedioate
PubChem CID101192033
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Namedimethyl 2-(5,5-dimethyl-2-prop-1-en-2-ylcyclohexyl)propanedioate
SMILESC=C(C)C1CCC(C)(C)CC1C(C(=O)OC)C(=O)OC
InChIInChI=1S/C16H26O4/c1-10(2)11-7-8-16(3,4)9-12(11)13(14(17)19-5)15(18)20-6/h11-13H,1,7-9H2,2-6H3
InChIKeyNLJYWSYMDMCCEI-UHFFFAOYSA-N
XLogP2.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.97
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-(5,5-dimethyl-2-prop-1-en-2-ylcyclohexyl)propanedioate?
The IUPAC name of dimethyl 2-(5,5-dimethyl-2-prop-1-en-2-ylcyclohexyl)propanedioate (CID 101192033) is dimethyl 2-(5,5-dimethyl-2-prop-1-en-2-ylcyclohexyl)propanedioate.
What is the SMILES notation for dimethyl 2-(5,5-dimethyl-2-prop-1-en-2-ylcyclohexyl)propanedioate?
The canonical SMILES for dimethyl 2-(5,5-dimethyl-2-prop-1-en-2-ylcyclohexyl)propanedioate is C=C(C)C1CCC(C)(C)CC1C(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-(5,5-dimethyl-2-prop-1-en-2-ylcyclohexyl)propanedioate?
The InChIKey is NLJYWSYMDMCCEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O4/c1-10(2)11-7-8-16(3,4)9-12(11)13(14(17)19-5)15(18)20-6/h11-13H,1,7-9H2,2-6H3.
What are the key properties of dimethyl 2-(5,5-dimethyl-2-prop-1-en-2-ylcyclohexyl)propanedioate?
dimethyl 2-(5,5-dimethyl-2-prop-1-en-2-ylcyclohexyl)propanedioate has a molecular weight of 282.38 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(5,5-dimethyl-2-prop-1-en-2-ylcyclohexyl)propanedioate is sourced from PubChem (CID 101192033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).