1-[(3-butylphenoxy)methyl]cycloheptan-1-ol

C18H28O2 — CID 69097308

IUPAC1-[(3-butylphenoxy)methyl]cycloheptan-1-ol
SMILESCCCCc1cccc(OCC2(O)CCCCCC2)c1
InChIInChI=1S/C18H28O2/c1-2-3-9-16-10-8-11-17(14-16)20-15-18(19)12-6-4-5-7-13-18/h8,10-11,14,19H,2-7,9,12-13,15H2,1H3
InChIKeyMDSYBKICZOPULC-UHFFFAOYSA-N
MW276.42 g/mol
LogP4.49
Rot. Bonds6

About 1-[(3-butylphenoxy)methyl]cycloheptan-1-ol

1-[(3-butylphenoxy)methyl]cycloheptan-1-ol (PubChem CID 69097308) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is 1-[(3-butylphenoxy)methyl]cycloheptan-1-ol.

Molecular Properties

Compound Name1-[(3-butylphenoxy)methyl]cycloheptan-1-ol
PubChem CID69097308
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Name1-[(3-butylphenoxy)methyl]cycloheptan-1-ol
SMILESCCCCc1cccc(OCC2(O)CCCCCC2)c1
InChIInChI=1S/C18H28O2/c1-2-3-9-16-10-8-11-17(14-16)20-15-18(19)12-6-4-5-7-13-18/h8,10-11,14,19H,2-7,9,12-13,15H2,1H3
InChIKeyMDSYBKICZOPULC-UHFFFAOYSA-N
XLogP4.49
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[[3-[3-(methylamino)propyl]phenoxy]methyl]cyclooctan-1-ol
CID 153216457
1-[(3-propoxyphenoxy)methyl]cyclohexan-1-ol
CID 69097328
1-[[3-(methylaminomethyl)phenoxy]methyl]cyclohexan-1-ol
CID 65208592
1-[(3-propoxyphenoxy)methyl]cyclopentan-1-ol
CID 69097510
1-[(3-methoxyphenoxy)methyl]cyclohexan-1-ol
CID 65213494
1-[(3-butylanilino)methyl]cyclohexan-1-ol
CID 90045580
2-(3-ethylphenoxy)-N-[(1-hydroxycyclohexyl)methyl]acetamide
CID 64866142
3-[3-[(1-methylcyclohexyl)methoxy]phenyl]propan-1-amine
CID 71018372
1-[(3-fluorophenoxy)methyl]cyclohexan-1-ol
CID 65213847
1-[3-[(1-hydroxycycloheptyl)methoxy]phenyl]butan-1-one
CID 69097313
1-[[3-(3-amino-2-methylpropyl)phenoxy]methyl]cyclopentan-1-ol
CID 130373175
2-(1-hydroxycyclohexyl)-N-[3-(3-methoxyphenyl)propyl]acetamide
CID 111537902

Frequently Asked Questions

What is the IUPAC name of 1-[(3-butylphenoxy)methyl]cycloheptan-1-ol?
The IUPAC name of 1-[(3-butylphenoxy)methyl]cycloheptan-1-ol (CID 69097308) is 1-[(3-butylphenoxy)methyl]cycloheptan-1-ol.
What is the SMILES notation for 1-[(3-butylphenoxy)methyl]cycloheptan-1-ol?
The canonical SMILES for 1-[(3-butylphenoxy)methyl]cycloheptan-1-ol is CCCCc1cccc(OCC2(O)CCCCCC2)c1.
What is the InChIKey of 1-[(3-butylphenoxy)methyl]cycloheptan-1-ol?
The InChIKey is MDSYBKICZOPULC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O2/c1-2-3-9-16-10-8-11-17(14-16)20-15-18(19)12-6-4-5-7-13-18/h8,10-11,14,19H,2-7,9,12-13,15H2,1H3.
What are the key properties of 1-[(3-butylphenoxy)methyl]cycloheptan-1-ol?
1-[(3-butylphenoxy)methyl]cycloheptan-1-ol has a molecular weight of 276.42 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-butylphenoxy)methyl]cycloheptan-1-ol is sourced from PubChem (CID 69097308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).