2-O-(2-methylpropyl) 1-O-prop-2-enyl cyclohexane-1,2-dicarboxylate

C15H24O4 — CID 91691292

IUPAC2-O-(2-methylpropyl) 1-O-prop-2-enyl cyclohexane-1,2-dicarboxylate
SMILESC=CCOC(=O)C1CCCCC1C(=O)OCC(C)C
InChIInChI=1S/C15H24O4/c1-4-9-18-14(16)12-7-5-6-8-13(12)15(17)19-10-11(2)3/h4,11-13H,1,5-10H2,2-3H3
InChIKeyVEXMRTBLPHFSDY-UHFFFAOYSA-N
MW268.35 g/mol
LogP2.72
Rot. Bonds6

About 2-O-(2-methylpropyl) 1-O-prop-2-enyl cyclohexane-1,2-dicarboxylate

2-O-(2-methylpropyl) 1-O-prop-2-enyl cyclohexane-1,2-dicarboxylate (PubChem CID 91691292) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is 2-O-(2-methylpropyl) 1-O-prop-2-enyl cyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-(2-methylpropyl) 1-O-prop-2-enyl cyclohexane-1,2-dicarboxylate
PubChem CID91691292
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name2-O-(2-methylpropyl) 1-O-prop-2-enyl cyclohexane-1,2-dicarboxylate
SMILESC=CCOC(=O)C1CCCCC1C(=O)OCC(C)C
InChIInChI=1S/C15H24O4/c1-4-9-18-14(16)12-7-5-6-8-13(12)15(17)19-10-11(2)3/h4,11-13H,1,5-10H2,2-3H3
InChIKeyVEXMRTBLPHFSDY-UHFFFAOYSA-N
XLogP2.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 52.72
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 2-O-(2-methylpropyl) 1-O-prop-2-enyl cyclohexane-1,2-dicarboxylate?
The IUPAC name of 2-O-(2-methylpropyl) 1-O-prop-2-enyl cyclohexane-1,2-dicarboxylate (CID 91691292) is 2-O-(2-methylpropyl) 1-O-prop-2-enyl cyclohexane-1,2-dicarboxylate.
What is the SMILES notation for 2-O-(2-methylpropyl) 1-O-prop-2-enyl cyclohexane-1,2-dicarboxylate?
The canonical SMILES for 2-O-(2-methylpropyl) 1-O-prop-2-enyl cyclohexane-1,2-dicarboxylate is C=CCOC(=O)C1CCCCC1C(=O)OCC(C)C.
What is the InChIKey of 2-O-(2-methylpropyl) 1-O-prop-2-enyl cyclohexane-1,2-dicarboxylate?
The InChIKey is VEXMRTBLPHFSDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O4/c1-4-9-18-14(16)12-7-5-6-8-13(12)15(17)19-10-11(2)3/h4,11-13H,1,5-10H2,2-3H3.
What are the key properties of 2-O-(2-methylpropyl) 1-O-prop-2-enyl cyclohexane-1,2-dicarboxylate?
2-O-(2-methylpropyl) 1-O-prop-2-enyl cyclohexane-1,2-dicarboxylate has a molecular weight of 268.35 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(2-methylpropyl) 1-O-prop-2-enyl cyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 91691292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).