dimethyl 2-(cyclohexylmethyl)-4-prop-2-enylpentanedioate

C17H28O4 — CID 11098495

IUPACdimethyl 2-(cyclohexylmethyl)-4-prop-2-enylpentanedioate
SMILESC=CCC(CC(CC1CCCCC1)C(=O)OC)C(=O)OC
InChIInChI=1S/C17H28O4/c1-4-8-14(16(18)20-2)12-15(17(19)21-3)11-13-9-6-5-7-10-13/h4,13-15H,1,5-12H2,2-3H3
InChIKeyOLWBPITWECJQAB-UHFFFAOYSA-N
MW296.41 g/mol
LogP3.50
Rot. Bonds8

About dimethyl 2-(cyclohexylmethyl)-4-prop-2-enylpentanedioate

dimethyl 2-(cyclohexylmethyl)-4-prop-2-enylpentanedioate (PubChem CID 11098495) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is dimethyl 2-(cyclohexylmethyl)-4-prop-2-enylpentanedioate.

Molecular Properties

Compound Namedimethyl 2-(cyclohexylmethyl)-4-prop-2-enylpentanedioate
PubChem CID11098495
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Namedimethyl 2-(cyclohexylmethyl)-4-prop-2-enylpentanedioate
SMILESC=CCC(CC(CC1CCCCC1)C(=O)OC)C(=O)OC
InChIInChI=1S/C17H28O4/c1-4-8-14(16(18)20-2)12-15(17(19)21-3)11-13-9-6-5-7-10-13/h4,13-15H,1,5-12H2,2-3H3
InChIKeyOLWBPITWECJQAB-UHFFFAOYSA-N
XLogP3.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(cyclohexylmethyl)-4-prop-2-enylpentanedioate?
The IUPAC name of dimethyl 2-(cyclohexylmethyl)-4-prop-2-enylpentanedioate (CID 11098495) is dimethyl 2-(cyclohexylmethyl)-4-prop-2-enylpentanedioate.
What is the SMILES notation for dimethyl 2-(cyclohexylmethyl)-4-prop-2-enylpentanedioate?
The canonical SMILES for dimethyl 2-(cyclohexylmethyl)-4-prop-2-enylpentanedioate is C=CCC(CC(CC1CCCCC1)C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-(cyclohexylmethyl)-4-prop-2-enylpentanedioate?
The InChIKey is OLWBPITWECJQAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O4/c1-4-8-14(16(18)20-2)12-15(17(19)21-3)11-13-9-6-5-7-10-13/h4,13-15H,1,5-12H2,2-3H3.
What are the key properties of dimethyl 2-(cyclohexylmethyl)-4-prop-2-enylpentanedioate?
dimethyl 2-(cyclohexylmethyl)-4-prop-2-enylpentanedioate has a molecular weight of 296.41 g/mol, XLogP of 3.50, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(cyclohexylmethyl)-4-prop-2-enylpentanedioate is sourced from PubChem (CID 11098495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).