ethyl 4-(4-hydroxycyclohexa-2,4-dien-1-yl)benzoate

C15H16O3 — CID 121338858

IUPACethyl 4-(4-hydroxycyclohexa-2,4-dien-1-yl)benzoate
SMILESCCOC(=O)c1ccc(C2C=CC(O)=CC2)cc1
InChIInChI=1S/C15H16O3/c1-2-18-15(17)13-5-3-11(4-6-13)12-7-9-14(16)10-8-12/h3-7,9-10,12,16H,2,8H2,1H3
InChIKeyBTSKLPICKPRVMZ-UHFFFAOYSA-N
MW244.29 g/mol
LogP3.35
Rot. Bonds3

About ethyl 4-(4-hydroxycyclohexa-2,4-dien-1-yl)benzoate

ethyl 4-(4-hydroxycyclohexa-2,4-dien-1-yl)benzoate (PubChem CID 121338858) has the molecular formula C15H16O3 and a molecular weight of 244.29 g/mol. Its IUPAC name is ethyl 4-(4-hydroxycyclohexa-2,4-dien-1-yl)benzoate.

Molecular Properties

Compound Nameethyl 4-(4-hydroxycyclohexa-2,4-dien-1-yl)benzoate
PubChem CID121338858
Molecular FormulaC15H16O3
Molecular Weight244.29 g/mol
Exact Mass244.11
IUPAC Nameethyl 4-(4-hydroxycyclohexa-2,4-dien-1-yl)benzoate
SMILESCCOC(=O)c1ccc(C2C=CC(O)=CC2)cc1
InChIInChI=1S/C15H16O3/c1-2-18-15(17)13-5-3-11(4-6-13)12-7-9-14(16)10-8-12/h3-7,9-10,12,16H,2,8H2,1H3
InChIKeyBTSKLPICKPRVMZ-UHFFFAOYSA-N
XLogP3.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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ethane;ethyl 4-methylbenzoate
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ethyl 4-aminobenzoate
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ethyl 4-pyrrolidin-2-ylbenzoate
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ethyl 4-pyrrolidin-3-ylbenzoate
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(4-ethoxycarbonylphenyl)-λ2-stannane
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ethyl 4-hydroxybenzoate;bis(4-hydroxybenzoic acid)
CID 162068565
ethyl 4-(cyclobutanecarbonyl)benzoate
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-hydroxycyclohexa-2,4-dien-1-yl)benzoate?
The IUPAC name of ethyl 4-(4-hydroxycyclohexa-2,4-dien-1-yl)benzoate (CID 121338858) is ethyl 4-(4-hydroxycyclohexa-2,4-dien-1-yl)benzoate.
What is the SMILES notation for ethyl 4-(4-hydroxycyclohexa-2,4-dien-1-yl)benzoate?
The canonical SMILES for ethyl 4-(4-hydroxycyclohexa-2,4-dien-1-yl)benzoate is CCOC(=O)c1ccc(C2C=CC(O)=CC2)cc1.
What is the InChIKey of ethyl 4-(4-hydroxycyclohexa-2,4-dien-1-yl)benzoate?
The InChIKey is BTSKLPICKPRVMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O3/c1-2-18-15(17)13-5-3-11(4-6-13)12-7-9-14(16)10-8-12/h3-7,9-10,12,16H,2,8H2,1H3.
What are the key properties of ethyl 4-(4-hydroxycyclohexa-2,4-dien-1-yl)benzoate?
ethyl 4-(4-hydroxycyclohexa-2,4-dien-1-yl)benzoate has a molecular weight of 244.29 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-hydroxycyclohexa-2,4-dien-1-yl)benzoate is sourced from PubChem (CID 121338858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).