butyl 4-[(E)-3,3-difluoroprop-1-enyl]cyclohexane-1-carboxylate

C14H22F2O2 — CID 66827594

IUPACbutyl 4-[(E)-3,3-difluoroprop-1-enyl]cyclohexane-1-carboxylate
SMILESCCCCOC(=O)C1CCC(/C=C/C(F)F)CC1
InChIInChI=1S/C14H22F2O2/c1-2-3-10-18-14(17)12-7-4-11(5-8-12)6-9-13(15)16/h6,9,11-13H,2-5,7-8,10H2,1H3/b9-6+
InChIKeyBJMYBWIIUVAWCL-RMKNXTFCSA-N
MW260.32 g/mol
LogP3.96
Rot. Bonds6

About butyl 4-[(E)-3,3-difluoroprop-1-enyl]cyclohexane-1-carboxylate

butyl 4-[(E)-3,3-difluoroprop-1-enyl]cyclohexane-1-carboxylate (PubChem CID 66827594) has the molecular formula C14H22F2O2 and a molecular weight of 260.32 g/mol. Its IUPAC name is butyl 4-[(E)-3,3-difluoroprop-1-enyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-[(E)-3,3-difluoroprop-1-enyl]cyclohexane-1-carboxylate
PubChem CID66827594
Molecular FormulaC14H22F2O2
Molecular Weight260.32 g/mol
Exact Mass260.16
IUPAC Namebutyl 4-[(E)-3,3-difluoroprop-1-enyl]cyclohexane-1-carboxylate
SMILESCCCCOC(=O)C1CCC(/C=C/C(F)F)CC1
InChIInChI=1S/C14H22F2O2/c1-2-3-10-18-14(17)12-7-4-11(5-8-12)6-9-13(15)16/h6,9,11-13H,2-5,7-8,10H2,1H3/b9-6+
InChIKeyBJMYBWIIUVAWCL-RMKNXTFCSA-N
XLogP3.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

butyl 4-[(E)-2-(1,3-dioxolan-2-yl)ethenyl]cyclohexane-1-carboxylate
CID 66827568
butyl 4-carbonofluoridoylcyclohexane-1-carboxylate
CID 155468002
4-O-decyl 1-O-octyl cyclohexane-1,4-dicarboxylate
CID 66984073
pentadecyl cyclopropanecarboxylate
CID 560133
4-[4-(4-butoxycarbonylcyclohexanecarbonyl)oxybutoxycarbonyl]cyclohexane-1-carboxylic acid
CID 118066352
hexadecyl cyclopropanecarboxylate;silver
CID 87290012
butyl 4-(2-fluoroethyl)cyclohexane-1-carboxylate
CID 70829178
cis-butyl (1R,3S)-3-hydroxycyclopentane-1-carboxylate
CID 165351670
1-O-butyl 4-O-tert-butyl cyclohexane-1,4-dicarboxylate
CID 66984653
butyl 3,3-difluorocyclobutane-1-carboxylate
CID 59382823
4-hexoxycarbonylcyclohexane-1-carboxylic acid
CID 66983917
4-heptoxycarbonylcyclohexane-1-carboxylic acid
CID 66984396

Frequently Asked Questions

What is the IUPAC name of butyl 4-[(E)-3,3-difluoroprop-1-enyl]cyclohexane-1-carboxylate?
The IUPAC name of butyl 4-[(E)-3,3-difluoroprop-1-enyl]cyclohexane-1-carboxylate (CID 66827594) is butyl 4-[(E)-3,3-difluoroprop-1-enyl]cyclohexane-1-carboxylate.
What is the SMILES notation for butyl 4-[(E)-3,3-difluoroprop-1-enyl]cyclohexane-1-carboxylate?
The canonical SMILES for butyl 4-[(E)-3,3-difluoroprop-1-enyl]cyclohexane-1-carboxylate is CCCCOC(=O)C1CCC(/C=C/C(F)F)CC1.
What is the InChIKey of butyl 4-[(E)-3,3-difluoroprop-1-enyl]cyclohexane-1-carboxylate?
The InChIKey is BJMYBWIIUVAWCL-RMKNXTFCSA-N. The full InChI is InChI=1S/C14H22F2O2/c1-2-3-10-18-14(17)12-7-4-11(5-8-12)6-9-13(15)16/h6,9,11-13H,2-5,7-8,10H2,1H3/b9-6+.
What are the key properties of butyl 4-[(E)-3,3-difluoroprop-1-enyl]cyclohexane-1-carboxylate?
butyl 4-[(E)-3,3-difluoroprop-1-enyl]cyclohexane-1-carboxylate has a molecular weight of 260.32 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[(E)-3,3-difluoroprop-1-enyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 66827594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).