(4-butoxyphenyl)-(cyclohepten-1-yl)methanol

C18H26O2 — CID 106657772

IUPAC(4-butoxyphenyl)-(cyclohepten-1-yl)methanol
SMILESCCCCOc1ccc(C(O)C2=CCCCCC2)cc1
InChIInChI=1S/C18H26O2/c1-2-3-14-20-17-12-10-16(11-13-17)18(19)15-8-6-4-5-7-9-15/h8,10-13,18-19H,2-7,9,14H2,1H3
InChIKeyPVWOPZOXLGBBGF-UHFFFAOYSA-N
MW274.40 g/mol
LogP4.79
Rot. Bonds6

About (4-butoxyphenyl)-(cyclohepten-1-yl)methanol

(4-butoxyphenyl)-(cyclohepten-1-yl)methanol (PubChem CID 106657772) has the molecular formula C18H26O2 and a molecular weight of 274.40 g/mol. Its IUPAC name is (4-butoxyphenyl)-(cyclohepten-1-yl)methanol.

Molecular Properties

Compound Name(4-butoxyphenyl)-(cyclohepten-1-yl)methanol
PubChem CID106657772
Molecular FormulaC18H26O2
Molecular Weight274.40 g/mol
Exact Mass274.19
IUPAC Name(4-butoxyphenyl)-(cyclohepten-1-yl)methanol
SMILESCCCCOc1ccc(C(O)C2=CCCCCC2)cc1
InChIInChI=1S/C18H26O2/c1-2-3-14-20-17-12-10-16(11-13-17)18(19)15-8-6-4-5-7-9-15/h8,10-13,18-19H,2-7,9,14H2,1H3
InChIKeyPVWOPZOXLGBBGF-UHFFFAOYSA-N
XLogP4.79
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.40
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(1E)-cycloocten-1-yl]-(4-propoxyphenyl)methanol
CID 106650925
cyclohexen-1-yl-(4-ethoxyphenyl)methanol
CID 55033893
[(1E)-cycloocten-1-yl]-(4-methylphenyl)methanol
CID 106651010
[(1E)-cycloocten-1-yl]-[4-(2-methylpropyl)phenyl]methanol
CID 106651347
[(1E)-cycloocten-1-yl]-(3-ethoxyphenyl)methanol
CID 106650934
bis(4-octoxyphenyl)methanol
CID 139262063
cyclohexen-1-yl-(6-methoxy-3-pyridinyl)methanol
CID 106651682
(1R,6R)-1,6-bis(4-butoxyphenyl)hexane-1,6-diol
CID 7452438
1-(4-butoxyphenyl)propan-1-ol
CID 19979001
(4-ethylphenyl)-(4-propoxyphenyl)methanol
CID 62796114
(4-butoxyphenyl)-(3,5-difluorophenyl)methanol
CID 105093285
1-[(1S)-1-butoxy-2-methylpropyl]cyclohexene
CID 7392137

Frequently Asked Questions

What is the IUPAC name of (4-butoxyphenyl)-(cyclohepten-1-yl)methanol?
The IUPAC name of (4-butoxyphenyl)-(cyclohepten-1-yl)methanol (CID 106657772) is (4-butoxyphenyl)-(cyclohepten-1-yl)methanol.
What is the SMILES notation for (4-butoxyphenyl)-(cyclohepten-1-yl)methanol?
The canonical SMILES for (4-butoxyphenyl)-(cyclohepten-1-yl)methanol is CCCCOc1ccc(C(O)C2=CCCCCC2)cc1.
What is the InChIKey of (4-butoxyphenyl)-(cyclohepten-1-yl)methanol?
The InChIKey is PVWOPZOXLGBBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O2/c1-2-3-14-20-17-12-10-16(11-13-17)18(19)15-8-6-4-5-7-9-15/h8,10-13,18-19H,2-7,9,14H2,1H3.
What are the key properties of (4-butoxyphenyl)-(cyclohepten-1-yl)methanol?
(4-butoxyphenyl)-(cyclohepten-1-yl)methanol has a molecular weight of 274.40 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butoxyphenyl)-(cyclohepten-1-yl)methanol is sourced from PubChem (CID 106657772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).