1-O-butyl 2-O-prop-2-enyl cyclohexane-1,2-dicarboxylate

C15H24O4 — CID 91697610

IUPAC1-O-butyl 2-O-prop-2-enyl cyclohexane-1,2-dicarboxylate
SMILESC=CCOC(=O)C1CCCCC1C(=O)OCCCC
InChIInChI=1S/C15H24O4/c1-3-5-11-19-15(17)13-9-7-6-8-12(13)14(16)18-10-4-2/h4,12-13H,2-3,5-11H2,1H3
InChIKeyAYLHMZJHXHVOOV-UHFFFAOYSA-N
MW268.35 g/mol
LogP2.87
Rot. Bonds7

About 1-O-butyl 2-O-prop-2-enyl cyclohexane-1,2-dicarboxylate

1-O-butyl 2-O-prop-2-enyl cyclohexane-1,2-dicarboxylate (PubChem CID 91697610) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is 1-O-butyl 2-O-prop-2-enyl cyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-butyl 2-O-prop-2-enyl cyclohexane-1,2-dicarboxylate
PubChem CID91697610
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name1-O-butyl 2-O-prop-2-enyl cyclohexane-1,2-dicarboxylate
SMILESC=CCOC(=O)C1CCCCC1C(=O)OCCCC
InChIInChI=1S/C15H24O4/c1-3-5-11-19-15(17)13-9-7-6-8-12(13)14(16)18-10-4-2/h4,12-13H,2-3,5-11H2,1H3
InChIKeyAYLHMZJHXHVOOV-UHFFFAOYSA-N
XLogP2.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 2-O-prop-2-enyl cyclohexane-1,2-dicarboxylate?
The IUPAC name of 1-O-butyl 2-O-prop-2-enyl cyclohexane-1,2-dicarboxylate (CID 91697610) is 1-O-butyl 2-O-prop-2-enyl cyclohexane-1,2-dicarboxylate.
What is the SMILES notation for 1-O-butyl 2-O-prop-2-enyl cyclohexane-1,2-dicarboxylate?
The canonical SMILES for 1-O-butyl 2-O-prop-2-enyl cyclohexane-1,2-dicarboxylate is C=CCOC(=O)C1CCCCC1C(=O)OCCCC.
What is the InChIKey of 1-O-butyl 2-O-prop-2-enyl cyclohexane-1,2-dicarboxylate?
The InChIKey is AYLHMZJHXHVOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O4/c1-3-5-11-19-15(17)13-9-7-6-8-12(13)14(16)18-10-4-2/h4,12-13H,2-3,5-11H2,1H3.
What are the key properties of 1-O-butyl 2-O-prop-2-enyl cyclohexane-1,2-dicarboxylate?
1-O-butyl 2-O-prop-2-enyl cyclohexane-1,2-dicarboxylate has a molecular weight of 268.35 g/mol, XLogP of 2.87, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 2-O-prop-2-enyl cyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 91697610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).