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

C19H24O4 — CID 70933969

IUPACbenzyl 4-[(E)-2-(1,3-dioxolan-2-yl)ethenyl]cyclohexane-1-carboxylate
SMILESO=C(OCc1ccccc1)C1CCC(/C=C/C2OCCO2)CC1
InChIInChI=1S/C19H24O4/c20-19(23-14-16-4-2-1-3-5-16)17-9-6-15(7-10-17)8-11-18-21-12-13-22-18/h1-5,8,11,15,17-18H,6-7,9-10,12-14H2/b11-8+
InChIKeyRXFUFVYXXYTCBE-DHZHZOJOSA-N
MW316.40 g/mol
LogP3.47
Rot. Bonds5

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

benzyl 4-[(E)-2-(1,3-dioxolan-2-yl)ethenyl]cyclohexane-1-carboxylate (PubChem CID 70933969) has the molecular formula C19H24O4 and a molecular weight of 316.40 g/mol. Its IUPAC name is benzyl 4-[(E)-2-(1,3-dioxolan-2-yl)ethenyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[(E)-2-(1,3-dioxolan-2-yl)ethenyl]cyclohexane-1-carboxylate
PubChem CID70933969
Molecular FormulaC19H24O4
Molecular Weight316.40 g/mol
Exact Mass316.17
IUPAC Namebenzyl 4-[(E)-2-(1,3-dioxolan-2-yl)ethenyl]cyclohexane-1-carboxylate
SMILESO=C(OCc1ccccc1)C1CCC(/C=C/C2OCCO2)CC1
InChIInChI=1S/C19H24O4/c20-19(23-14-16-4-2-1-3-5-16)17-9-6-15(7-10-17)8-11-18-21-12-13-22-18/h1-5,8,11,15,17-18H,6-7,9-10,12-14H2/b11-8+
InChIKeyRXFUFVYXXYTCBE-DHZHZOJOSA-N
XLogP3.47
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 53.47
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 benzyl 4-[(E)-2-(1,3-dioxolan-2-yl)ethenyl]cyclohexane-1-carboxylate?
The IUPAC name of benzyl 4-[(E)-2-(1,3-dioxolan-2-yl)ethenyl]cyclohexane-1-carboxylate (CID 70933969) is benzyl 4-[(E)-2-(1,3-dioxolan-2-yl)ethenyl]cyclohexane-1-carboxylate.
What is the SMILES notation for benzyl 4-[(E)-2-(1,3-dioxolan-2-yl)ethenyl]cyclohexane-1-carboxylate?
The canonical SMILES for benzyl 4-[(E)-2-(1,3-dioxolan-2-yl)ethenyl]cyclohexane-1-carboxylate is O=C(OCc1ccccc1)C1CCC(/C=C/C2OCCO2)CC1.
What is the InChIKey of benzyl 4-[(E)-2-(1,3-dioxolan-2-yl)ethenyl]cyclohexane-1-carboxylate?
The InChIKey is RXFUFVYXXYTCBE-DHZHZOJOSA-N. The full InChI is InChI=1S/C19H24O4/c20-19(23-14-16-4-2-1-3-5-16)17-9-6-15(7-10-17)8-11-18-21-12-13-22-18/h1-5,8,11,15,17-18H,6-7,9-10,12-14H2/b11-8+.
What are the key properties of benzyl 4-[(E)-2-(1,3-dioxolan-2-yl)ethenyl]cyclohexane-1-carboxylate?
benzyl 4-[(E)-2-(1,3-dioxolan-2-yl)ethenyl]cyclohexane-1-carboxylate has a molecular weight of 316.40 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(E)-2-(1,3-dioxolan-2-yl)ethenyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 70933969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).