butyl 4-[(E)-2-(1,3-dioxolan-2-yl)ethenyl]cyclohexane-1-carboxylate

C16H26O4 — CID 66827568

IUPACbutyl 4-[(E)-2-(1,3-dioxolan-2-yl)ethenyl]cyclohexane-1-carboxylate
SMILESCCCCOC(=O)C1CCC(/C=C/C2OCCO2)CC1
InChIInChI=1S/C16H26O4/c1-2-3-10-20-16(17)14-7-4-13(5-8-14)6-9-15-18-11-12-19-15/h6,9,13-15H,2-5,7-8,10-12H2,1H3/b9-6+
InChIKeyZBYZMSGJFWTRIU-RMKNXTFCSA-N
MW282.38 g/mol
LogP3.07
Rot. Bonds6

About butyl 4-[(E)-2-(1,3-dioxolan-2-yl)ethenyl]cyclohexane-1-carboxylate

butyl 4-[(E)-2-(1,3-dioxolan-2-yl)ethenyl]cyclohexane-1-carboxylate (PubChem CID 66827568) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is butyl 4-[(E)-2-(1,3-dioxolan-2-yl)ethenyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-[(E)-2-(1,3-dioxolan-2-yl)ethenyl]cyclohexane-1-carboxylate
PubChem CID66827568
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Namebutyl 4-[(E)-2-(1,3-dioxolan-2-yl)ethenyl]cyclohexane-1-carboxylate
SMILESCCCCOC(=O)C1CCC(/C=C/C2OCCO2)CC1
InChIInChI=1S/C16H26O4/c1-2-3-10-20-16(17)14-7-4-13(5-8-14)6-9-15-18-11-12-19-15/h6,9,13-15H,2-5,7-8,10-12H2,1H3/b9-6+
InChIKeyZBYZMSGJFWTRIU-RMKNXTFCSA-N
XLogP3.07
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.07
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'}

Analyze butyl 4-[(E)-2-(1,3-dioxolan-2-yl)ethenyl]cyclohexane-1-carboxylate with MolForge

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Related Compounds

butyl 4-[(E)-3,3-difluoroprop-1-enyl]cyclohexane-1-carboxylate
CID 66827594
hexadecyl cyclopropanecarboxylate;silver
CID 87290012
4-O-decyl 1-O-octyl cyclohexane-1,4-dicarboxylate
CID 66984073
pentadecyl cyclopropanecarboxylate
CID 560133
butyl 4-carbonofluoridoylcyclohexane-1-carboxylate
CID 155468002
4-[4-(4-butoxycarbonylcyclohexanecarbonyl)oxybutoxycarbonyl]cyclohexane-1-carboxylic acid
CID 118066352
cis-butyl (1R,3S)-3-hydroxycyclopentane-1-carboxylate
CID 165351670
1-O-butyl 4-O-tert-butyl cyclohexane-1,4-dicarboxylate
CID 66984653
butyl 4-(2-fluoroethyl)cyclohexane-1-carboxylate
CID 70829178
4-hexoxycarbonylcyclohexane-1-carboxylic acid
CID 66983917
4-heptoxycarbonylcyclohexane-1-carboxylic acid
CID 66984396
4-tridecoxycarbonylcyclohexane-1-carboxylic acid
CID 141262604

Frequently Asked Questions

What is the IUPAC name of butyl 4-[(E)-2-(1,3-dioxolan-2-yl)ethenyl]cyclohexane-1-carboxylate?
The IUPAC name of butyl 4-[(E)-2-(1,3-dioxolan-2-yl)ethenyl]cyclohexane-1-carboxylate (CID 66827568) is butyl 4-[(E)-2-(1,3-dioxolan-2-yl)ethenyl]cyclohexane-1-carboxylate.
What is the SMILES notation for butyl 4-[(E)-2-(1,3-dioxolan-2-yl)ethenyl]cyclohexane-1-carboxylate?
The canonical SMILES for butyl 4-[(E)-2-(1,3-dioxolan-2-yl)ethenyl]cyclohexane-1-carboxylate is CCCCOC(=O)C1CCC(/C=C/C2OCCO2)CC1.
What is the InChIKey of butyl 4-[(E)-2-(1,3-dioxolan-2-yl)ethenyl]cyclohexane-1-carboxylate?
The InChIKey is ZBYZMSGJFWTRIU-RMKNXTFCSA-N. The full InChI is InChI=1S/C16H26O4/c1-2-3-10-20-16(17)14-7-4-13(5-8-14)6-9-15-18-11-12-19-15/h6,9,13-15H,2-5,7-8,10-12H2,1H3/b9-6+.
What are the key properties of butyl 4-[(E)-2-(1,3-dioxolan-2-yl)ethenyl]cyclohexane-1-carboxylate?
butyl 4-[(E)-2-(1,3-dioxolan-2-yl)ethenyl]cyclohexane-1-carboxylate has a molecular weight of 282.38 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[(E)-2-(1,3-dioxolan-2-yl)ethenyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 66827568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).