2-[(1R,3S)-3-hydroxycyclohexyl]-5-(2-methyldodecan-2-yl)phenol

C25H42O2 — CID 12788261

IUPAC2-[(1R,3S)-3-hydroxycyclohexyl]-5-(2-methyldodecan-2-yl)phenol
SMILESCCCCCCCCCCC(C)(C)c1ccc([C@@H]2CCC[C@H](O)C2)c(O)c1
InChIInChI=1S/C25H42O2/c1-4-5-6-7-8-9-10-11-17-25(2,3)21-15-16-23(24(27)19-21)20-13-12-14-22(26)18-20/h15-16,19-20,22,26-27H,4-14,17-18H2,1-3H3/t20-,22+/m1/s1
InChIKeyKSCXLGMGWOMHOK-IRLDBZIGSA-N
MW374.61 g/mol
LogP7.22
Rot. Bonds11

About 2-[(1R,3S)-3-hydroxycyclohexyl]-5-(2-methyldodecan-2-yl)phenol

2-[(1R,3S)-3-hydroxycyclohexyl]-5-(2-methyldodecan-2-yl)phenol (PubChem CID 12788261) has the molecular formula C25H42O2 and a molecular weight of 374.61 g/mol. Its IUPAC name is 2-[(1R,3S)-3-hydroxycyclohexyl]-5-(2-methyldodecan-2-yl)phenol.

Molecular Properties

Compound Name2-[(1R,3S)-3-hydroxycyclohexyl]-5-(2-methyldodecan-2-yl)phenol
PubChem CID12788261
Molecular FormulaC25H42O2
Molecular Weight374.61 g/mol
Exact Mass374.32
IUPAC Name2-[(1R,3S)-3-hydroxycyclohexyl]-5-(2-methyldodecan-2-yl)phenol
SMILESCCCCCCCCCCC(C)(C)c1ccc([C@@H]2CCC[C@H](O)C2)c(O)c1
InChIInChI=1S/C25H42O2/c1-4-5-6-7-8-9-10-11-17-25(2,3)21-15-16-23(24(27)19-21)20-13-12-14-22(26)18-20/h15-16,19-20,22,26-27H,4-14,17-18H2,1-3H3/t20-,22+/m1/s1
InChIKeyKSCXLGMGWOMHOK-IRLDBZIGSA-N
XLogP7.22
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.61
LogP ≤ 57.22
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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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3S)-3-hydroxycyclohexyl]-5-(2-methyldodecan-2-yl)phenol?
The IUPAC name of 2-[(1R,3S)-3-hydroxycyclohexyl]-5-(2-methyldodecan-2-yl)phenol (CID 12788261) is 2-[(1R,3S)-3-hydroxycyclohexyl]-5-(2-methyldodecan-2-yl)phenol.
What is the SMILES notation for 2-[(1R,3S)-3-hydroxycyclohexyl]-5-(2-methyldodecan-2-yl)phenol?
The canonical SMILES for 2-[(1R,3S)-3-hydroxycyclohexyl]-5-(2-methyldodecan-2-yl)phenol is CCCCCCCCCCC(C)(C)c1ccc([C@@H]2CCC[C@H](O)C2)c(O)c1.
What is the InChIKey of 2-[(1R,3S)-3-hydroxycyclohexyl]-5-(2-methyldodecan-2-yl)phenol?
The InChIKey is KSCXLGMGWOMHOK-IRLDBZIGSA-N. The full InChI is InChI=1S/C25H42O2/c1-4-5-6-7-8-9-10-11-17-25(2,3)21-15-16-23(24(27)19-21)20-13-12-14-22(26)18-20/h15-16,19-20,22,26-27H,4-14,17-18H2,1-3H3/t20-,22+/m1/s1.
What are the key properties of 2-[(1R,3S)-3-hydroxycyclohexyl]-5-(2-methyldodecan-2-yl)phenol?
2-[(1R,3S)-3-hydroxycyclohexyl]-5-(2-methyldodecan-2-yl)phenol has a molecular weight of 374.61 g/mol, XLogP of 7.22, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3S)-3-hydroxycyclohexyl]-5-(2-methyldodecan-2-yl)phenol is sourced from PubChem (CID 12788261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).