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

C14H22O4 — CID 91697749

IUPAC2-O-prop-2-enyl 1-O-propyl cyclohexane-1,2-dicarboxylate
SMILESC=CCOC(=O)C1CCCCC1C(=O)OCCC
InChIInChI=1S/C14H22O4/c1-3-9-17-13(15)11-7-5-6-8-12(11)14(16)18-10-4-2/h3,11-12H,1,4-10H2,2H3
InChIKeyNRNACEABKBLQSA-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.48
Rot. Bonds6

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

2-O-prop-2-enyl 1-O-propyl cyclohexane-1,2-dicarboxylate (PubChem CID 91697749) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is 2-O-prop-2-enyl 1-O-propyl cyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-prop-2-enyl 1-O-propyl cyclohexane-1,2-dicarboxylate
PubChem CID91697749
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name2-O-prop-2-enyl 1-O-propyl cyclohexane-1,2-dicarboxylate
SMILESC=CCOC(=O)C1CCCCC1C(=O)OCCC
InChIInChI=1S/C14H22O4/c1-3-9-17-13(15)11-7-5-6-8-12(11)14(16)18-10-4-2/h3,11-12H,1,4-10H2,2H3
InChIKeyNRNACEABKBLQSA-UHFFFAOYSA-N
XLogP2.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.48
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-prop-2-enyl 1-O-propyl cyclohexane-1,2-dicarboxylate?
The IUPAC name of 2-O-prop-2-enyl 1-O-propyl cyclohexane-1,2-dicarboxylate (CID 91697749) is 2-O-prop-2-enyl 1-O-propyl cyclohexane-1,2-dicarboxylate.
What is the SMILES notation for 2-O-prop-2-enyl 1-O-propyl cyclohexane-1,2-dicarboxylate?
The canonical SMILES for 2-O-prop-2-enyl 1-O-propyl cyclohexane-1,2-dicarboxylate is C=CCOC(=O)C1CCCCC1C(=O)OCCC.
What is the InChIKey of 2-O-prop-2-enyl 1-O-propyl cyclohexane-1,2-dicarboxylate?
The InChIKey is NRNACEABKBLQSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-3-9-17-13(15)11-7-5-6-8-12(11)14(16)18-10-4-2/h3,11-12H,1,4-10H2,2H3.
What are the key properties of 2-O-prop-2-enyl 1-O-propyl cyclohexane-1,2-dicarboxylate?
2-O-prop-2-enyl 1-O-propyl cyclohexane-1,2-dicarboxylate has a molecular weight of 254.33 g/mol, XLogP of 2.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-prop-2-enyl 1-O-propyl cyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 91697749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).