2-phenylmethoxy-5-(phenylmethoxymethyl)cyclohexan-1-one

C21H24O3 — CID 141134991

IUPAC2-phenylmethoxy-5-(phenylmethoxymethyl)cyclohexan-1-one
SMILESO=C1CC(COCc2ccccc2)CCC1OCc1ccccc1
InChIInChI=1S/C21H24O3/c22-20-13-19(15-23-14-17-7-3-1-4-8-17)11-12-21(20)24-16-18-9-5-2-6-10-18/h1-10,19,21H,11-16H2
InChIKeyHQVLYZQFGNHUQT-UHFFFAOYSA-N
MW324.42 g/mol
LogP4.16
Rot. Bonds7

About 2-phenylmethoxy-5-(phenylmethoxymethyl)cyclohexan-1-one

2-phenylmethoxy-5-(phenylmethoxymethyl)cyclohexan-1-one (PubChem CID 141134991) has the molecular formula C21H24O3 and a molecular weight of 324.42 g/mol. Its IUPAC name is 2-phenylmethoxy-5-(phenylmethoxymethyl)cyclohexan-1-one.

Molecular Properties

Compound Name2-phenylmethoxy-5-(phenylmethoxymethyl)cyclohexan-1-one
PubChem CID141134991
Molecular FormulaC21H24O3
Molecular Weight324.42 g/mol
Exact Mass324.17
IUPAC Name2-phenylmethoxy-5-(phenylmethoxymethyl)cyclohexan-1-one
SMILESO=C1CC(COCc2ccccc2)CCC1OCc1ccccc1
InChIInChI=1S/C21H24O3/c22-20-13-19(15-23-14-17-7-3-1-4-8-17)11-12-21(20)24-16-18-9-5-2-6-10-18/h1-10,19,21H,11-16H2
InChIKeyHQVLYZQFGNHUQT-UHFFFAOYSA-N
XLogP4.16
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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4,4-dideuterio-2-phenylmethoxycyclopentan-1-one
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5-(phenylmethoxymethyl)cyclooctan-1-one
CID 10900938
2-(cyclopropylmethoxy)ethoxymethylbenzene
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1-(cyclopropylmethoxymethyl)-4-phenylbenzene
CID 59259711
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[(2S)-2,5-bis(phenylmethoxy)cyclopentyl]methoxymethylbenzene
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CID 102444690

Frequently Asked Questions

What is the IUPAC name of 2-phenylmethoxy-5-(phenylmethoxymethyl)cyclohexan-1-one?
The IUPAC name of 2-phenylmethoxy-5-(phenylmethoxymethyl)cyclohexan-1-one (CID 141134991) is 2-phenylmethoxy-5-(phenylmethoxymethyl)cyclohexan-1-one.
What is the SMILES notation for 2-phenylmethoxy-5-(phenylmethoxymethyl)cyclohexan-1-one?
The canonical SMILES for 2-phenylmethoxy-5-(phenylmethoxymethyl)cyclohexan-1-one is O=C1CC(COCc2ccccc2)CCC1OCc1ccccc1.
What is the InChIKey of 2-phenylmethoxy-5-(phenylmethoxymethyl)cyclohexan-1-one?
The InChIKey is HQVLYZQFGNHUQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O3/c22-20-13-19(15-23-14-17-7-3-1-4-8-17)11-12-21(20)24-16-18-9-5-2-6-10-18/h1-10,19,21H,11-16H2.
What are the key properties of 2-phenylmethoxy-5-(phenylmethoxymethyl)cyclohexan-1-one?
2-phenylmethoxy-5-(phenylmethoxymethyl)cyclohexan-1-one has a molecular weight of 324.42 g/mol, XLogP of 4.16, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylmethoxy-5-(phenylmethoxymethyl)cyclohexan-1-one is sourced from PubChem (CID 141134991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).