trans-(1S,2R)-2-(3-butoxyphenyl)cyclohexan-1-ol

C16H24O2 — CID 57202652

IUPACtrans-(1S,2R)-2-(3-butoxyphenyl)cyclohexan-1-ol
SMILESCCCCOc1cccc([C@H]2CCCC[C@@H]2O)c1
InChIInChI=1S/C16H24O2/c1-2-3-11-18-14-8-6-7-13(12-14)15-9-4-5-10-16(15)17/h6-8,12,15-17H,2-5,9-11H2,1H3/t15-,16+/m1/s1
InChIKeyRNSPQQIZVDVNAZ-CVEARBPZSA-N
MW248.37 g/mol
LogP3.88
Rot. Bonds5

About trans-(1S,2R)-2-(3-butoxyphenyl)cyclohexan-1-ol

trans-(1S,2R)-2-(3-butoxyphenyl)cyclohexan-1-ol (PubChem CID 57202652) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is trans-(1S,2R)-2-(3-butoxyphenyl)cyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1S,2R)-2-(3-butoxyphenyl)cyclohexan-1-ol
PubChem CID57202652
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Nametrans-(1S,2R)-2-(3-butoxyphenyl)cyclohexan-1-ol
SMILESCCCCOc1cccc([C@H]2CCCC[C@@H]2O)c1
InChIInChI=1S/C16H24O2/c1-2-3-11-18-14-8-6-7-13(12-14)15-9-4-5-10-16(15)17/h6-8,12,15-17H,2-5,9-11H2,1H3/t15-,16+/m1/s1
InChIKeyRNSPQQIZVDVNAZ-CVEARBPZSA-N
XLogP3.88
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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[(1R,2S)-2-[3-(methylsulfanylmethoxy)phenyl]cyclohexyl] dodecanoate
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[(1R,2S)-2-(3-phenylmethoxyphenyl)cyclohexyl] hexanoate
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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-2-(3-butoxyphenyl)cyclohexan-1-ol?
The IUPAC name of trans-(1S,2R)-2-(3-butoxyphenyl)cyclohexan-1-ol (CID 57202652) is trans-(1S,2R)-2-(3-butoxyphenyl)cyclohexan-1-ol.
What is the SMILES notation for trans-(1S,2R)-2-(3-butoxyphenyl)cyclohexan-1-ol?
The canonical SMILES for trans-(1S,2R)-2-(3-butoxyphenyl)cyclohexan-1-ol is CCCCOc1cccc([C@H]2CCCC[C@@H]2O)c1.
What is the InChIKey of trans-(1S,2R)-2-(3-butoxyphenyl)cyclohexan-1-ol?
The InChIKey is RNSPQQIZVDVNAZ-CVEARBPZSA-N. The full InChI is InChI=1S/C16H24O2/c1-2-3-11-18-14-8-6-7-13(12-14)15-9-4-5-10-16(15)17/h6-8,12,15-17H,2-5,9-11H2,1H3/t15-,16+/m1/s1.
What are the key properties of trans-(1S,2R)-2-(3-butoxyphenyl)cyclohexan-1-ol?
trans-(1S,2R)-2-(3-butoxyphenyl)cyclohexan-1-ol has a molecular weight of 248.37 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-2-(3-butoxyphenyl)cyclohexan-1-ol is sourced from PubChem (CID 57202652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).