CP 47497

C21H34O2 — CID 125835

IUPAC2-[(1R,3S)-3-hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol
SMILESCCCCCCC(C)(C)C1=CC(=C(C=C1)[C@@H]2CCC[C@@H](C2)O)O
InChIInChI=1S/C21H34O2/c1-4-5-6-7-13-21(2,3)17-11-12-19(20(23)15-17)16-9-8-10-18(22)14-16/h11-12,15-16,18,22-23H,4-10,13-14H2,1-3H3/t16-,18+/m1/s1
InChIKeyZWWRREXSUJTKNN-AEFFLSMTSA-N
MW318.50 g/mol
LogP6.70
Rot. Bonds7

About CP 47497

CP 47497 (PubChem CID 125835) has the molecular formula C21H34O2 and a molecular weight of 318.50 g/mol. Its IUPAC name is 2-[(1R,3S)-3-hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol.

Molecular Properties

Compound NameCP 47497
PubChem CID125835
Molecular FormulaC21H34O2
Molecular Weight318.50 g/mol
Exact Mass318.26
IUPAC Name2-[(1R,3S)-3-hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol
SMILESCCCCCCC(C)(C)C1=CC(=C(C=C1)[C@@H]2CCC[C@@H](C2)O)O
InChIInChI=1S/C21H34O2/c1-4-5-6-7-13-21(2,3)17-11-12-19(20(23)15-17)16-9-8-10-18(22)14-16/h11-12,15-16,18,22-23H,4-10,13-14H2,1-3H3/t16-,18+/m1/s1
InChIKeyZWWRREXSUJTKNN-AEFFLSMTSA-N
XLogP6.70
TPSA40.50 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity339

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.50
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Thymol
CID 6989
Cannabidiol
CID 644019
Carvacrol
CID 10364
2,5-Di-tert-butylhydroquinone
CID 2374
Cannabidivarin
CID 11601669
Tapinarof
CID 6439522
CP-55940
CID 104895
Cannabicyclohexanol
CID 23986041
4,4'-Butylidenebis(3-methyl-6-tert-butylphenol)
CID 6815
2,5-Di-t-pentylhydroquinone
CID 6610
6-tert-Butyl-m-cresol
CID 6937
Cannabigerol
CID 5315659

Frequently Asked Questions

What is the IUPAC name of CP 47497?
The IUPAC name of CP 47497 (CID 125835) is 2-[(1R,3S)-3-hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol.
What is the SMILES notation for CP 47497?
The canonical SMILES for CP 47497 is CCCCCCC(C)(C)C1=CC(=C(C=C1)[C@@H]2CCC[C@@H](C2)O)O.
What is the InChIKey of CP 47497?
The InChIKey is ZWWRREXSUJTKNN-AEFFLSMTSA-N. The full InChI is InChI=1S/C21H34O2/c1-4-5-6-7-13-21(2,3)17-11-12-19(20(23)15-17)16-9-8-10-18(22)14-16/h11-12,15-16,18,22-23H,4-10,13-14H2,1-3H3/t16-,18+/m1/s1.
What are the key properties of CP 47497?
CP 47497 has a molecular weight of 318.50 g/mol, XLogP of 6.70, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CP 47497 is sourced from PubChem (CID 125835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).