dimethyl 2-hex-5-enyl-2-(3-methylcyclohexyl)propanedioate

C18H30O4 — CID 18408289

IUPACdimethyl 2-hex-5-enyl-2-(3-methylcyclohexyl)propanedioate
SMILESC=CCCCCC(C(=O)OC)(C(=O)OC)C1CCCC(C)C1
InChIInChI=1S/C18H30O4/c1-5-6-7-8-12-18(16(19)21-3,17(20)22-4)15-11-9-10-14(2)13-15/h5,14-15H,1,6-13H2,2-4H3
InChIKeyXYMIYCIKHHVWIY-UHFFFAOYSA-N
MW310.43 g/mol
LogP3.89
Rot. Bonds8

About dimethyl 2-hex-5-enyl-2-(3-methylcyclohexyl)propanedioate

dimethyl 2-hex-5-enyl-2-(3-methylcyclohexyl)propanedioate (PubChem CID 18408289) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is dimethyl 2-hex-5-enyl-2-(3-methylcyclohexyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-hex-5-enyl-2-(3-methylcyclohexyl)propanedioate
PubChem CID18408289
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Namedimethyl 2-hex-5-enyl-2-(3-methylcyclohexyl)propanedioate
SMILESC=CCCCCC(C(=O)OC)(C(=O)OC)C1CCCC(C)C1
InChIInChI=1S/C18H30O4/c1-5-6-7-8-12-18(16(19)21-3,17(20)22-4)15-11-9-10-14(2)13-15/h5,14-15H,1,6-13H2,2-4H3
InChIKeyXYMIYCIKHHVWIY-UHFFFAOYSA-N
XLogP3.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-hex-5-enyl-2-(3-methylcyclohexyl)propanedioate?
The IUPAC name of dimethyl 2-hex-5-enyl-2-(3-methylcyclohexyl)propanedioate (CID 18408289) is dimethyl 2-hex-5-enyl-2-(3-methylcyclohexyl)propanedioate.
What is the SMILES notation for dimethyl 2-hex-5-enyl-2-(3-methylcyclohexyl)propanedioate?
The canonical SMILES for dimethyl 2-hex-5-enyl-2-(3-methylcyclohexyl)propanedioate is C=CCCCCC(C(=O)OC)(C(=O)OC)C1CCCC(C)C1.
What is the InChIKey of dimethyl 2-hex-5-enyl-2-(3-methylcyclohexyl)propanedioate?
The InChIKey is XYMIYCIKHHVWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O4/c1-5-6-7-8-12-18(16(19)21-3,17(20)22-4)15-11-9-10-14(2)13-15/h5,14-15H,1,6-13H2,2-4H3.
What are the key properties of dimethyl 2-hex-5-enyl-2-(3-methylcyclohexyl)propanedioate?
dimethyl 2-hex-5-enyl-2-(3-methylcyclohexyl)propanedioate has a molecular weight of 310.43 g/mol, XLogP of 3.89, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-hex-5-enyl-2-(3-methylcyclohexyl)propanedioate is sourced from PubChem (CID 18408289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).