1-[4-[(4-propylphenoxy)methyl]cyclohexyl]pentan-1-one

C21H32O2 — CID 70444198

IUPAC1-[4-[(4-propylphenoxy)methyl]cyclohexyl]pentan-1-one
SMILESCCCCC(=O)C1CCC(COc2ccc(CCC)cc2)CC1
InChIInChI=1S/C21H32O2/c1-3-5-7-21(22)19-12-8-18(9-13-19)16-23-20-14-10-17(6-4-2)11-15-20/h10-11,14-15,18-19H,3-9,12-13,16H2,1-2H3
InChIKeyWTGVJFULQFKFBK-UHFFFAOYSA-N
MW316.49 g/mol
LogP5.58
Rot. Bonds9

About 1-[4-[(4-propylphenoxy)methyl]cyclohexyl]pentan-1-one

1-[4-[(4-propylphenoxy)methyl]cyclohexyl]pentan-1-one (PubChem CID 70444198) has the molecular formula C21H32O2 and a molecular weight of 316.49 g/mol. Its IUPAC name is 1-[4-[(4-propylphenoxy)methyl]cyclohexyl]pentan-1-one.

Molecular Properties

Compound Name1-[4-[(4-propylphenoxy)methyl]cyclohexyl]pentan-1-one
PubChem CID70444198
Molecular FormulaC21H32O2
Molecular Weight316.49 g/mol
Exact Mass316.24
IUPAC Name1-[4-[(4-propylphenoxy)methyl]cyclohexyl]pentan-1-one
SMILESCCCCC(=O)C1CCC(COc2ccc(CCC)cc2)CC1
InChIInChI=1S/C21H32O2/c1-3-5-7-21(22)19-12-8-18(9-13-19)16-23-20-14-10-17(6-4-2)11-15-20/h10-11,14-15,18-19H,3-9,12-13,16H2,1-2H3
InChIKeyWTGVJFULQFKFBK-UHFFFAOYSA-N
XLogP5.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.49
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-butyl-4-(cyclopropylmethoxy)benzene
CID 70329581
2-(4-butylphenoxy)-1-cyclopropylethanone
CID 115492850
3-[4-(cyclopropylmethoxy)phenyl]propanoic acid
CID 25019180
[6-[(4-pentanoylcyclohexyl)methoxy]pyridazin-3-yl] butanoate
CID 70444468
2-(4-butylphenoxy)-1-cyclopentylethanone
CID 104752178
5-pentyl-2-[4-[(4-propylphenoxy)methyl]cyclohexyl]pyrimidine
CID 21288641
(4-propylphenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate
CID 23335037
4-O-(4-heptylphenyl) 1-O-(4-propylphenyl) cyclohexane-1,4-dicarboxylate
CID 21028985
1-butyl-4-[2-[4-[(4-pentylcyclohexyl)methoxy]phenyl]ethynyl]benzene
CID 67933654
1-pentyl-4-[2-[4-[(4-propylcyclohexyl)methoxy]phenyl]ethynyl]benzene
CID 67933635
1-cyclopentyl-4-(4-methoxyphenyl)butan-1-one
CID 113390085
[4-[[4-(4-butylphenyl)phenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56635326

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-propylphenoxy)methyl]cyclohexyl]pentan-1-one?
The IUPAC name of 1-[4-[(4-propylphenoxy)methyl]cyclohexyl]pentan-1-one (CID 70444198) is 1-[4-[(4-propylphenoxy)methyl]cyclohexyl]pentan-1-one.
What is the SMILES notation for 1-[4-[(4-propylphenoxy)methyl]cyclohexyl]pentan-1-one?
The canonical SMILES for 1-[4-[(4-propylphenoxy)methyl]cyclohexyl]pentan-1-one is CCCCC(=O)C1CCC(COc2ccc(CCC)cc2)CC1.
What is the InChIKey of 1-[4-[(4-propylphenoxy)methyl]cyclohexyl]pentan-1-one?
The InChIKey is WTGVJFULQFKFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O2/c1-3-5-7-21(22)19-12-8-18(9-13-19)16-23-20-14-10-17(6-4-2)11-15-20/h10-11,14-15,18-19H,3-9,12-13,16H2,1-2H3.
What are the key properties of 1-[4-[(4-propylphenoxy)methyl]cyclohexyl]pentan-1-one?
1-[4-[(4-propylphenoxy)methyl]cyclohexyl]pentan-1-one has a molecular weight of 316.49 g/mol, XLogP of 5.58, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-propylphenoxy)methyl]cyclohexyl]pentan-1-one is sourced from PubChem (CID 70444198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).