ethyl 1-(3-hydroxyphenyl)-4-methylidenecyclohexane-1-carboxylate

C16H20O3 — CID 129090139

IUPACethyl 1-(3-hydroxyphenyl)-4-methylidenecyclohexane-1-carboxylate
SMILESC=C1CCC(C(=O)OCC)(c2cccc(O)c2)CC1
InChIInChI=1S/C16H20O3/c1-3-19-15(18)16(9-7-12(2)8-10-16)13-5-4-6-14(17)11-13/h4-6,11,17H,2-3,7-10H2,1H3
InChIKeyTZLKNUZDCPMTEC-UHFFFAOYSA-N
MW260.33 g/mol
LogP3.32
Rot. Bonds3

About ethyl 1-(3-hydroxyphenyl)-4-methylidenecyclohexane-1-carboxylate

ethyl 1-(3-hydroxyphenyl)-4-methylidenecyclohexane-1-carboxylate (PubChem CID 129090139) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is ethyl 1-(3-hydroxyphenyl)-4-methylidenecyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-hydroxyphenyl)-4-methylidenecyclohexane-1-carboxylate
PubChem CID129090139
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Nameethyl 1-(3-hydroxyphenyl)-4-methylidenecyclohexane-1-carboxylate
SMILESC=C1CCC(C(=O)OCC)(c2cccc(O)c2)CC1
InChIInChI=1S/C16H20O3/c1-3-19-15(18)16(9-7-12(2)8-10-16)13-5-4-6-14(17)11-13/h4-6,11,17H,2-3,7-10H2,1H3
InChIKeyTZLKNUZDCPMTEC-UHFFFAOYSA-N
XLogP3.32
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-(3-bromophenyl)cyclopropane-1-carboxylate
CID 66765078
ethyl 1-[3-(4-methylpiperazin-1-yl)phenyl]cyclopropane-1-carboxylate
CID 141095818
ethyl 3-(3-methylphenyl)azetidine-3-carboxylate
CID 170322404
ethyl 1-(3,4-dichlorophenyl)cyclopropane-1-carboxylate
CID 105426581
ethyl 1-(4-methylphenyl)cyclopropane-1-carboxylate
CID 105456293
ethyl 1-(4-iodophenyl)cyclopentane-1-carboxylate
CID 142504179
ethyl 1-amino-4-phenylpiperidine-4-carboxylate;hydrochloride
CID 86193109
benzyl 1-ethoxy-4-methylidenecyclohexane-1-carboxylate
CID 90353865
ethyl 1-(bromomethyl)-4-methylidenecyclohexane-1-carboxylate
CID 10015501
ethyl 1-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 14774392
ethyl 1-(4-methylphenyl)cyclopentane-1-carboxylate
CID 15029975
benzene-1,3-diol;ethyl acetate
CID 175540003

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-hydroxyphenyl)-4-methylidenecyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-(3-hydroxyphenyl)-4-methylidenecyclohexane-1-carboxylate (CID 129090139) is ethyl 1-(3-hydroxyphenyl)-4-methylidenecyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-(3-hydroxyphenyl)-4-methylidenecyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-(3-hydroxyphenyl)-4-methylidenecyclohexane-1-carboxylate is C=C1CCC(C(=O)OCC)(c2cccc(O)c2)CC1.
What is the InChIKey of ethyl 1-(3-hydroxyphenyl)-4-methylidenecyclohexane-1-carboxylate?
The InChIKey is TZLKNUZDCPMTEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3/c1-3-19-15(18)16(9-7-12(2)8-10-16)13-5-4-6-14(17)11-13/h4-6,11,17H,2-3,7-10H2,1H3.
What are the key properties of ethyl 1-(3-hydroxyphenyl)-4-methylidenecyclohexane-1-carboxylate?
ethyl 1-(3-hydroxyphenyl)-4-methylidenecyclohexane-1-carboxylate has a molecular weight of 260.33 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-hydroxyphenyl)-4-methylidenecyclohexane-1-carboxylate is sourced from PubChem (CID 129090139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).