(3-hydroxy-5-octoxyphenyl)-(oxiran-2-yl)methanone

C17H24O4 — CID 89086523

IUPAC(3-hydroxy-5-octoxyphenyl)-(oxiran-2-yl)methanone
SMILESCCCCCCCCOc1cc(O)cc(C(=O)C2CO2)c1
InChIInChI=1S/C17H24O4/c1-2-3-4-5-6-7-8-20-15-10-13(9-14(18)11-15)17(19)16-12-21-16/h9-11,16,18H,2-8,12H2,1H3
InChIKeyKCZRMARKCPCFJO-UHFFFAOYSA-N
MW292.37 g/mol
LogP3.71
Rot. Bonds10

About (3-hydroxy-5-octoxyphenyl)-(oxiran-2-yl)methanone

(3-hydroxy-5-octoxyphenyl)-(oxiran-2-yl)methanone (PubChem CID 89086523) has the molecular formula C17H24O4 and a molecular weight of 292.37 g/mol. Its IUPAC name is (3-hydroxy-5-octoxyphenyl)-(oxiran-2-yl)methanone.

Molecular Properties

Compound Name(3-hydroxy-5-octoxyphenyl)-(oxiran-2-yl)methanone
PubChem CID89086523
Molecular FormulaC17H24O4
Molecular Weight292.37 g/mol
Exact Mass292.17
IUPAC Name(3-hydroxy-5-octoxyphenyl)-(oxiran-2-yl)methanone
SMILESCCCCCCCCOc1cc(O)cc(C(=O)C2CO2)c1
InChIInChI=1S/C17H24O4/c1-2-3-4-5-6-7-8-20-15-10-13(9-14(18)11-15)17(19)16-12-21-16/h9-11,16,18H,2-8,12H2,1H3
InChIKeyKCZRMARKCPCFJO-UHFFFAOYSA-N
XLogP3.71
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.37
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

5-nonoxybenzene-1,3-dicarboxylic acid
CID 101082617
1-[3,5-di(pentadecoxy)phenyl]ethanone
CID 70379796
3-decoxy-5-methylphenol
CID 107679752
3,5-di(pentadecoxy)benzamide
CID 69275649
methyl 3,5-di(nonoxy)benzoate
CID 69305989
3-(hydroxymethyl)-5-octoxyphenol
CID 59029723
methyl 3-pentadecoxy-5-undecoxybenzoate
CID 166142932
hexyl oxirane-2-carboxylate
CID 57150348
cyclopropanamine;11-(3-hydroxy-5-pentylphenoxy)undecanoic acid
CID 69037430
1-(4-decoxyphenyl)-2-(4-hydroxyphenyl)ethane-1,2-dione
CID 101496849
1,2-bis(3-hexoxyphenyl)ethane-1,2-dione
CID 71777687
N-cyclopropyl-16-(3-hydroxy-5-pentylphenoxy)hexadecanamide
CID 11605290

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-5-octoxyphenyl)-(oxiran-2-yl)methanone?
The IUPAC name of (3-hydroxy-5-octoxyphenyl)-(oxiran-2-yl)methanone (CID 89086523) is (3-hydroxy-5-octoxyphenyl)-(oxiran-2-yl)methanone.
What is the SMILES notation for (3-hydroxy-5-octoxyphenyl)-(oxiran-2-yl)methanone?
The canonical SMILES for (3-hydroxy-5-octoxyphenyl)-(oxiran-2-yl)methanone is CCCCCCCCOc1cc(O)cc(C(=O)C2CO2)c1.
What is the InChIKey of (3-hydroxy-5-octoxyphenyl)-(oxiran-2-yl)methanone?
The InChIKey is KCZRMARKCPCFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4/c1-2-3-4-5-6-7-8-20-15-10-13(9-14(18)11-15)17(19)16-12-21-16/h9-11,16,18H,2-8,12H2,1H3.
What are the key properties of (3-hydroxy-5-octoxyphenyl)-(oxiran-2-yl)methanone?
(3-hydroxy-5-octoxyphenyl)-(oxiran-2-yl)methanone has a molecular weight of 292.37 g/mol, XLogP of 3.71, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-5-octoxyphenyl)-(oxiran-2-yl)methanone is sourced from PubChem (CID 89086523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).