1-[3-[(1-hydroxycycloheptyl)methoxy]phenyl]butan-1-one

C18H26O3 — CID 69097313

IUPAC1-[3-[(1-hydroxycycloheptyl)methoxy]phenyl]butan-1-one
SMILESCCCC(=O)c1cccc(OCC2(O)CCCCCC2)c1
InChIInChI=1S/C18H26O3/c1-2-8-17(19)15-9-7-10-16(13-15)21-14-18(20)11-5-3-4-6-12-18/h7,9-10,13,20H,2-6,8,11-12,14H2,1H3
InChIKeyQSWITJZLTCMUNF-UHFFFAOYSA-N
MW290.40 g/mol
LogP4.13
Rot. Bonds6

About 1-[3-[(1-hydroxycycloheptyl)methoxy]phenyl]butan-1-one

1-[3-[(1-hydroxycycloheptyl)methoxy]phenyl]butan-1-one (PubChem CID 69097313) has the molecular formula C18H26O3 and a molecular weight of 290.40 g/mol. Its IUPAC name is 1-[3-[(1-hydroxycycloheptyl)methoxy]phenyl]butan-1-one.

Molecular Properties

Compound Name1-[3-[(1-hydroxycycloheptyl)methoxy]phenyl]butan-1-one
PubChem CID69097313
Molecular FormulaC18H26O3
Molecular Weight290.40 g/mol
Exact Mass290.19
IUPAC Name1-[3-[(1-hydroxycycloheptyl)methoxy]phenyl]butan-1-one
SMILESCCCC(=O)c1cccc(OCC2(O)CCCCCC2)c1
InChIInChI=1S/C18H26O3/c1-2-8-17(19)15-9-7-10-16(13-15)21-14-18(20)11-5-3-4-6-12-18/h7,9-10,13,20H,2-6,8,11-12,14H2,1H3
InChIKeyQSWITJZLTCMUNF-UHFFFAOYSA-N
XLogP4.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-propoxyphenoxy)methyl]cyclohexan-1-ol
CID 69097328
1-[(3-propoxyphenoxy)methyl]cyclopentan-1-ol
CID 69097510
3-ethoxy-N-[(1-hydroxycyclohexyl)methyl]benzamide
CID 111446107
1-[(3-methoxyphenoxy)methyl]cyclohexan-1-ol
CID 65213494
1-[3-(cyclopropylmethoxy)phenyl]butan-1-one
CID 155393071
1-[(3-butylphenoxy)methyl]cycloheptan-1-ol
CID 69097308
1-butyl-3-(cyclohexylmethoxy)benzene;(3-butylphenoxy)methylcycloheptane;1-[(3-butylphenoxy)methyl]cyclohexan-1-ol;1-[3-(cycloheptylmethoxy)phenyl]butan-1-ol;1-[3-(cycloheptylmethoxy)phenyl]butan-1-one;1-[3-(cyclohexylmethoxy)phenyl]butan-1-ol;1-[3-(cyclohexylmethoxy)phenyl]butan-2-ol;1-[3-(cyclohexylmethoxy)phenyl]butan-1-one
CID 158362382
1-[(3-fluorophenoxy)methyl]cyclohexan-1-ol
CID 65213847
3-[(1-hydroxycyclohexyl)methoxy]benzonitrile
CID 65213745
1-[[3-(1-aminoethyl)phenoxy]methyl]cyclohexan-1-ol
CID 65208420
(3-butanoylphenyl) benzoate
CID 141249962
1-[[3-(methylaminomethyl)phenoxy]methyl]cyclohexan-1-ol
CID 65208592

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(1-hydroxycycloheptyl)methoxy]phenyl]butan-1-one?
The IUPAC name of 1-[3-[(1-hydroxycycloheptyl)methoxy]phenyl]butan-1-one (CID 69097313) is 1-[3-[(1-hydroxycycloheptyl)methoxy]phenyl]butan-1-one.
What is the SMILES notation for 1-[3-[(1-hydroxycycloheptyl)methoxy]phenyl]butan-1-one?
The canonical SMILES for 1-[3-[(1-hydroxycycloheptyl)methoxy]phenyl]butan-1-one is CCCC(=O)c1cccc(OCC2(O)CCCCCC2)c1.
What is the InChIKey of 1-[3-[(1-hydroxycycloheptyl)methoxy]phenyl]butan-1-one?
The InChIKey is QSWITJZLTCMUNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O3/c1-2-8-17(19)15-9-7-10-16(13-15)21-14-18(20)11-5-3-4-6-12-18/h7,9-10,13,20H,2-6,8,11-12,14H2,1H3.
What are the key properties of 1-[3-[(1-hydroxycycloheptyl)methoxy]phenyl]butan-1-one?
1-[3-[(1-hydroxycycloheptyl)methoxy]phenyl]butan-1-one has a molecular weight of 290.40 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(1-hydroxycycloheptyl)methoxy]phenyl]butan-1-one is sourced from PubChem (CID 69097313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).