benzyl 1,4-dihydroxycyclohex-2-ene-1-carboxylate

C14H16O4 — CID 70443530

IUPACbenzyl 1,4-dihydroxycyclohex-2-ene-1-carboxylate
SMILESO=C(OCc1ccccc1)C1(O)C=CC(O)CC1
InChIInChI=1S/C14H16O4/c15-12-6-8-14(17,9-7-12)13(16)18-10-11-4-2-1-3-5-11/h1-6,8,12,15,17H,7,9-10H2
InChIKeyLSOBIDYDDDEOCG-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.17
Rot. Bonds3

About benzyl 1,4-dihydroxycyclohex-2-ene-1-carboxylate

benzyl 1,4-dihydroxycyclohex-2-ene-1-carboxylate (PubChem CID 70443530) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is benzyl 1,4-dihydroxycyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Namebenzyl 1,4-dihydroxycyclohex-2-ene-1-carboxylate
PubChem CID70443530
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Namebenzyl 1,4-dihydroxycyclohex-2-ene-1-carboxylate
SMILESO=C(OCc1ccccc1)C1(O)C=CC(O)CC1
InChIInChI=1S/C14H16O4/c15-12-6-8-14(17,9-7-12)13(16)18-10-11-4-2-1-3-5-11/h1-6,8,12,15,17H,7,9-10H2
InChIKeyLSOBIDYDDDEOCG-UHFFFAOYSA-N
XLogP1.17
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl 1-hydroxy-4-methylcyclohexane-1-carboxylate
CID 175022873
benzyl 2-hydroxy-1-methylcyclohexane-1-carboxylate
CID 131741828
1-phenylmethoxycarbonylcyclohexane-1-carboxylic acid
CID 69040282
benzyl 2-hydroxycyclobutane-1-carboxylate
CID 174627275
benzyl (2S)-2-cyclopropylpropanoate
CID 59779045
benzyl 1-[(1S)-1-hydroxyethyl]cyclopropane-1-carboxylate
CID 171991539
benzyl spiro[2.5]octane-6-carboxylate
CID 66817825
dibenzyl (1R,4R)-3,6-dioxo-2,5-diazabicyclo[2.2.2]octane-1,4-dicarboxylate
CID 101205282
benzyl 2-[(3S)-3-hydroxycyclopenten-1-yl]acetate
CID 141134646
dibenzyl bicyclo[2.2.2]octane-2,3-dicarboxylate
CID 90715861
benzyl (7aR)-1,2,3,3a,4,5,6,7-octahydroindole-7a-carboxylate
CID 70554179
benzyl N-[(1S)-2-hydroxy-1-methylcyclopentyl]carbamate
CID 57287930

Frequently Asked Questions

What is the IUPAC name of benzyl 1,4-dihydroxycyclohex-2-ene-1-carboxylate?
The IUPAC name of benzyl 1,4-dihydroxycyclohex-2-ene-1-carboxylate (CID 70443530) is benzyl 1,4-dihydroxycyclohex-2-ene-1-carboxylate.
What is the SMILES notation for benzyl 1,4-dihydroxycyclohex-2-ene-1-carboxylate?
The canonical SMILES for benzyl 1,4-dihydroxycyclohex-2-ene-1-carboxylate is O=C(OCc1ccccc1)C1(O)C=CC(O)CC1.
What is the InChIKey of benzyl 1,4-dihydroxycyclohex-2-ene-1-carboxylate?
The InChIKey is LSOBIDYDDDEOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4/c15-12-6-8-14(17,9-7-12)13(16)18-10-11-4-2-1-3-5-11/h1-6,8,12,15,17H,7,9-10H2.
What are the key properties of benzyl 1,4-dihydroxycyclohex-2-ene-1-carboxylate?
benzyl 1,4-dihydroxycyclohex-2-ene-1-carboxylate has a molecular weight of 248.28 g/mol, XLogP of 1.17, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1,4-dihydroxycyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 70443530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).