2-[(4-pentoxyphenyl)methyl]cyclohexan-1-one

C18H26O2 — CID 82185917

IUPAC2-[(4-pentoxyphenyl)methyl]cyclohexan-1-one
SMILESCCCCCOc1ccc(CC2CCCCC2=O)cc1
InChIInChI=1S/C18H26O2/c1-2-3-6-13-20-17-11-9-15(10-12-17)14-16-7-4-5-8-18(16)19/h9-12,16H,2-8,13-14H2,1H3
InChIKeyMFIQCCIWQNNKSD-UHFFFAOYSA-N
MW274.40 g/mol
LogP4.56
Rot. Bonds7

About 2-[(4-pentoxyphenyl)methyl]cyclohexan-1-one

2-[(4-pentoxyphenyl)methyl]cyclohexan-1-one (PubChem CID 82185917) has the molecular formula C18H26O2 and a molecular weight of 274.40 g/mol. Its IUPAC name is 2-[(4-pentoxyphenyl)methyl]cyclohexan-1-one.

Molecular Properties

Compound Name2-[(4-pentoxyphenyl)methyl]cyclohexan-1-one
PubChem CID82185917
Molecular FormulaC18H26O2
Molecular Weight274.40 g/mol
Exact Mass274.19
IUPAC Name2-[(4-pentoxyphenyl)methyl]cyclohexan-1-one
SMILESCCCCCOc1ccc(CC2CCCCC2=O)cc1
InChIInChI=1S/C18H26O2/c1-2-3-6-13-20-17-11-9-15(10-12-17)14-16-7-4-5-8-18(16)19/h9-12,16H,2-8,13-14H2,1H3
InChIKeyMFIQCCIWQNNKSD-UHFFFAOYSA-N
XLogP4.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.40
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-[(4-methylphenyl)methoxy]phenyl]methyl]cyclohexan-1-one
CID 82185908
2-[(4-methoxyphenyl)methyl]cyclopentan-1-one
CID 11790327
2-[(4-hexoxyphenyl)methyl]cyclohexan-1-ol
CID 82185858
2-[(4-methylphenyl)methyl]cyclopentan-1-one
CID 18714737
(2R)-2-pentylcyclohexan-1-one
CID 86310435
2-[(4-pentoxyphenyl)methyl]oxirane
CID 173250908
1,4-dipentoxybenzene
CID 18314717
5-[(4-butoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 3125290
(2S)-2-[(3-methoxyphenyl)methyl]cyclohexan-1-one
CID 57106440
1-butoxy-4-[(4-methylcyclohexyl)methyl]benzene
CID 130438477
1-(cyclohexylmethoxy)-4-pentoxybenzene
CID 90350366
4-(4-heptoxyphenyl)cyclohexan-1-one
CID 71477093

Frequently Asked Questions

What is the IUPAC name of 2-[(4-pentoxyphenyl)methyl]cyclohexan-1-one?
The IUPAC name of 2-[(4-pentoxyphenyl)methyl]cyclohexan-1-one (CID 82185917) is 2-[(4-pentoxyphenyl)methyl]cyclohexan-1-one.
What is the SMILES notation for 2-[(4-pentoxyphenyl)methyl]cyclohexan-1-one?
The canonical SMILES for 2-[(4-pentoxyphenyl)methyl]cyclohexan-1-one is CCCCCOc1ccc(CC2CCCCC2=O)cc1.
What is the InChIKey of 2-[(4-pentoxyphenyl)methyl]cyclohexan-1-one?
The InChIKey is MFIQCCIWQNNKSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O2/c1-2-3-6-13-20-17-11-9-15(10-12-17)14-16-7-4-5-8-18(16)19/h9-12,16H,2-8,13-14H2,1H3.
What are the key properties of 2-[(4-pentoxyphenyl)methyl]cyclohexan-1-one?
2-[(4-pentoxyphenyl)methyl]cyclohexan-1-one has a molecular weight of 274.40 g/mol, XLogP of 4.56, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-pentoxyphenyl)methyl]cyclohexan-1-one is sourced from PubChem (CID 82185917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).