bis(prop-2-enyl) cyclohexane-1,4-dicarboxylate

C14H20O4 — CID 11265237

IUPACbis(prop-2-enyl) cyclohexane-1,4-dicarboxylate
SMILESC=CCOC(=O)C1CCC(C(=O)OCC=C)CC1
InChIInChI=1S/C14H20O4/c1-3-9-17-13(15)11-5-7-12(8-6-11)14(16)18-10-4-2/h3-4,11-12H,1-2,5-10H2
InChIKeyZXTPJLLIHIDBKQ-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.25
Rot. Bonds6

About bis(prop-2-enyl) cyclohexane-1,4-dicarboxylate

bis(prop-2-enyl) cyclohexane-1,4-dicarboxylate (PubChem CID 11265237) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is bis(prop-2-enyl) cyclohexane-1,4-dicarboxylate.

Molecular Properties

Compound Namebis(prop-2-enyl) cyclohexane-1,4-dicarboxylate
PubChem CID11265237
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Namebis(prop-2-enyl) cyclohexane-1,4-dicarboxylate
SMILESC=CCOC(=O)C1CCC(C(=O)OCC=C)CC1
InChIInChI=1S/C14H20O4/c1-3-9-17-13(15)11-5-7-12(8-6-11)14(16)18-10-4-2/h3-4,11-12H,1-2,5-10H2
InChIKeyZXTPJLLIHIDBKQ-UHFFFAOYSA-N
XLogP2.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.25
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
Hexanoic acid, methyl-, 2-propen-1-yl ester
CID 109507
2-Propenoic acid, 1,1'-(1,4-cyclohexanediylbis(methylene)) ester
CID 106045
Allyl cyclohexanecarboxylate
CID 85453
Pentyl allyl butyrate
CID 21313512
Allyl 2-ethylhexanoate
CID 93958
Prop-2-enyl 4-(trifluoromethyl)cyclohexane-1-carboxylate
CID 89945436

Frequently Asked Questions

What is the IUPAC name of bis(prop-2-enyl) cyclohexane-1,4-dicarboxylate?
The IUPAC name of bis(prop-2-enyl) cyclohexane-1,4-dicarboxylate (CID 11265237) is bis(prop-2-enyl) cyclohexane-1,4-dicarboxylate.
What is the SMILES notation for bis(prop-2-enyl) cyclohexane-1,4-dicarboxylate?
The canonical SMILES for bis(prop-2-enyl) cyclohexane-1,4-dicarboxylate is C=CCOC(=O)C1CCC(C(=O)OCC=C)CC1.
What is the InChIKey of bis(prop-2-enyl) cyclohexane-1,4-dicarboxylate?
The InChIKey is ZXTPJLLIHIDBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-3-9-17-13(15)11-5-7-12(8-6-11)14(16)18-10-4-2/h3-4,11-12H,1-2,5-10H2.
What are the key properties of bis(prop-2-enyl) cyclohexane-1,4-dicarboxylate?
bis(prop-2-enyl) cyclohexane-1,4-dicarboxylate has a molecular weight of 252.31 g/mol, XLogP of 2.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(prop-2-enyl) cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 11265237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).