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

C13H20O4 — CID 91697609

IUPAC1-O-ethyl 2-O-prop-2-enyl cyclohexane-1,2-dicarboxylate
SMILESC=CCOC(=O)C1CCCCC1C(=O)OCC
InChIInChI=1S/C13H20O4/c1-3-9-17-13(15)11-8-6-5-7-10(11)12(14)16-4-2/h3,10-11H,1,4-9H2,2H3
InChIKeyZBIHKDSKBYSVLG-UHFFFAOYSA-N
MW240.30 g/mol
LogP2.09
Rot. Bonds5

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

1-O-ethyl 2-O-prop-2-enyl cyclohexane-1,2-dicarboxylate (PubChem CID 91697609) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is 1-O-ethyl 2-O-prop-2-enyl cyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-ethyl 2-O-prop-2-enyl cyclohexane-1,2-dicarboxylate
PubChem CID91697609
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name1-O-ethyl 2-O-prop-2-enyl cyclohexane-1,2-dicarboxylate
SMILESC=CCOC(=O)C1CCCCC1C(=O)OCC
InChIInChI=1S/C13H20O4/c1-3-9-17-13(15)11-8-6-5-7-10(11)12(14)16-4-2/h3,10-11H,1,4-9H2,2H3
InChIKeyZBIHKDSKBYSVLG-UHFFFAOYSA-N
XLogP2.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Allyl cyclohexanepropionate
CID 17617
Allyl cyclohexyl hexanoate
CID 61406
Allyl cyclohexanebutyrate
CID 61405
Allyl cyclohexaneacetate
CID 22034852
Allyl cyclohexanevalerate
CID 61407
1,2-Cyclohexanedicarboxylic acid, 1,2-di-2-propen-1-yl ester
CID 101161
1,2-Cyclohexanedicarboxylic acid, 1-[2-[(2-methyl-1-oxo-2-propen-1-yl)oxy]ethyl] ester
CID 6452386
Allyl cyclohexanecarboxylate
CID 85453
(1R,6S)-Allyl 2,2,6-trimethylcyclohexanecarboxylate
CID 117094806
1,2-Cyclohexanedicarboxylic acid, allyl octyl ester
CID 58612919
cis-2-((2-(Acryloyloxy)ethoxy)carbonyl)cyclohexane-1-carboxylic Acid (stabilized with MEHQ)
CID 168440627
Pentyl allyl butyrate
CID 21313512

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 2-O-prop-2-enyl cyclohexane-1,2-dicarboxylate?
The IUPAC name of 1-O-ethyl 2-O-prop-2-enyl cyclohexane-1,2-dicarboxylate (CID 91697609) is 1-O-ethyl 2-O-prop-2-enyl cyclohexane-1,2-dicarboxylate.
What is the SMILES notation for 1-O-ethyl 2-O-prop-2-enyl cyclohexane-1,2-dicarboxylate?
The canonical SMILES for 1-O-ethyl 2-O-prop-2-enyl cyclohexane-1,2-dicarboxylate is C=CCOC(=O)C1CCCCC1C(=O)OCC.
What is the InChIKey of 1-O-ethyl 2-O-prop-2-enyl cyclohexane-1,2-dicarboxylate?
The InChIKey is ZBIHKDSKBYSVLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-3-9-17-13(15)11-8-6-5-7-10(11)12(14)16-4-2/h3,10-11H,1,4-9H2,2H3.
What are the key properties of 1-O-ethyl 2-O-prop-2-enyl cyclohexane-1,2-dicarboxylate?
1-O-ethyl 2-O-prop-2-enyl cyclohexane-1,2-dicarboxylate has a molecular weight of 240.30 g/mol, XLogP of 2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 2-O-prop-2-enyl cyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 91697609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).