[5-ethyl-6-hydroxy-4-(hydroxymethyl)cyclohexa-2,4-dien-1-yl]-phenylmethanone

C16H18O3 — CID 71047605

IUPAC[5-ethyl-6-hydroxy-4-(hydroxymethyl)cyclohexa-2,4-dien-1-yl]-phenylmethanone
SMILESCCC1=C(CO)C=CC(C(=O)c2ccccc2)C1O
InChIInChI=1S/C16H18O3/c1-2-13-12(10-17)8-9-14(16(13)19)15(18)11-6-4-3-5-7-11/h3-9,14,16-17,19H,2,10H2,1H3
InChIKeyJWQGKPQXBCWTHJ-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.12
Rot. Bonds4

About [5-ethyl-6-hydroxy-4-(hydroxymethyl)cyclohexa-2,4-dien-1-yl]-phenylmethanone

[5-ethyl-6-hydroxy-4-(hydroxymethyl)cyclohexa-2,4-dien-1-yl]-phenylmethanone (PubChem CID 71047605) has the molecular formula C16H18O3 and a molecular weight of 258.32 g/mol. Its IUPAC name is [5-ethyl-6-hydroxy-4-(hydroxymethyl)cyclohexa-2,4-dien-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[5-ethyl-6-hydroxy-4-(hydroxymethyl)cyclohexa-2,4-dien-1-yl]-phenylmethanone
PubChem CID71047605
Molecular FormulaC16H18O3
Molecular Weight258.32 g/mol
Exact Mass258.13
IUPAC Name[5-ethyl-6-hydroxy-4-(hydroxymethyl)cyclohexa-2,4-dien-1-yl]-phenylmethanone
SMILESCCC1=C(CO)C=CC(C(=O)c2ccccc2)C1O
InChIInChI=1S/C16H18O3/c1-2-13-12(10-17)8-9-14(16(13)19)15(18)11-6-4-3-5-7-11/h3-9,14,16-17,19H,2,10H2,1H3
InChIKeyJWQGKPQXBCWTHJ-UHFFFAOYSA-N
XLogP2.12
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [5-ethyl-6-hydroxy-4-(hydroxymethyl)cyclohexa-2,4-dien-1-yl]-phenylmethanone?
The IUPAC name of [5-ethyl-6-hydroxy-4-(hydroxymethyl)cyclohexa-2,4-dien-1-yl]-phenylmethanone (CID 71047605) is [5-ethyl-6-hydroxy-4-(hydroxymethyl)cyclohexa-2,4-dien-1-yl]-phenylmethanone.
What is the SMILES notation for [5-ethyl-6-hydroxy-4-(hydroxymethyl)cyclohexa-2,4-dien-1-yl]-phenylmethanone?
The canonical SMILES for [5-ethyl-6-hydroxy-4-(hydroxymethyl)cyclohexa-2,4-dien-1-yl]-phenylmethanone is CCC1=C(CO)C=CC(C(=O)c2ccccc2)C1O.
What is the InChIKey of [5-ethyl-6-hydroxy-4-(hydroxymethyl)cyclohexa-2,4-dien-1-yl]-phenylmethanone?
The InChIKey is JWQGKPQXBCWTHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O3/c1-2-13-12(10-17)8-9-14(16(13)19)15(18)11-6-4-3-5-7-11/h3-9,14,16-17,19H,2,10H2,1H3.
What are the key properties of [5-ethyl-6-hydroxy-4-(hydroxymethyl)cyclohexa-2,4-dien-1-yl]-phenylmethanone?
[5-ethyl-6-hydroxy-4-(hydroxymethyl)cyclohexa-2,4-dien-1-yl]-phenylmethanone has a molecular weight of 258.32 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-ethyl-6-hydroxy-4-(hydroxymethyl)cyclohexa-2,4-dien-1-yl]-phenylmethanone is sourced from PubChem (CID 71047605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).