(1R,2S,4R)-4-tert-butyl-2-methyl-1-prop-2-enylcyclohexane-1,2-diol

C14H26O2 — CID 100914447

IUPAC(1R,2S,4R)-4-tert-butyl-2-methyl-1-prop-2-enylcyclohexane-1,2-diol
SMILESC=CC[C@]1(O)CC[C@@H](C(C)(C)C)C[C@]1(C)O
InChIInChI=1S/C14H26O2/c1-6-8-14(16)9-7-11(12(2,3)4)10-13(14,5)15/h6,11,15-16H,1,7-10H2,2-5H3/t11-,13+,14+/m1/s1
InChIKeyAAIGGESSFHYALD-XBFCOCLRSA-N
MW226.36 g/mol
LogP2.89
Rot. Bonds2

About (1R,2S,4R)-4-tert-butyl-2-methyl-1-prop-2-enylcyclohexane-1,2-diol

(1R,2S,4R)-4-tert-butyl-2-methyl-1-prop-2-enylcyclohexane-1,2-diol (PubChem CID 100914447) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is (1R,2S,4R)-4-tert-butyl-2-methyl-1-prop-2-enylcyclohexane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,4R)-4-tert-butyl-2-methyl-1-prop-2-enylcyclohexane-1,2-diol
PubChem CID100914447
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Name(1R,2S,4R)-4-tert-butyl-2-methyl-1-prop-2-enylcyclohexane-1,2-diol
SMILESC=CC[C@]1(O)CC[C@@H](C(C)(C)C)C[C@]1(C)O
InChIInChI=1S/C14H26O2/c1-6-8-14(16)9-7-11(12(2,3)4)10-13(14,5)15/h6,11,15-16H,1,7-10H2,2-5H3/t11-,13+,14+/m1/s1
InChIKeyAAIGGESSFHYALD-XBFCOCLRSA-N
XLogP2.89
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R)-4-tert-butyl-2-methyl-1-prop-2-enylcyclohexane-1,2-diol?
The IUPAC name of (1R,2S,4R)-4-tert-butyl-2-methyl-1-prop-2-enylcyclohexane-1,2-diol (CID 100914447) is (1R,2S,4R)-4-tert-butyl-2-methyl-1-prop-2-enylcyclohexane-1,2-diol.
What is the SMILES notation for (1R,2S,4R)-4-tert-butyl-2-methyl-1-prop-2-enylcyclohexane-1,2-diol?
The canonical SMILES for (1R,2S,4R)-4-tert-butyl-2-methyl-1-prop-2-enylcyclohexane-1,2-diol is C=CC[C@]1(O)CC[C@@H](C(C)(C)C)C[C@]1(C)O.
What is the InChIKey of (1R,2S,4R)-4-tert-butyl-2-methyl-1-prop-2-enylcyclohexane-1,2-diol?
The InChIKey is AAIGGESSFHYALD-XBFCOCLRSA-N. The full InChI is InChI=1S/C14H26O2/c1-6-8-14(16)9-7-11(12(2,3)4)10-13(14,5)15/h6,11,15-16H,1,7-10H2,2-5H3/t11-,13+,14+/m1/s1.
What are the key properties of (1R,2S,4R)-4-tert-butyl-2-methyl-1-prop-2-enylcyclohexane-1,2-diol?
(1R,2S,4R)-4-tert-butyl-2-methyl-1-prop-2-enylcyclohexane-1,2-diol has a molecular weight of 226.36 g/mol, XLogP of 2.89, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R)-4-tert-butyl-2-methyl-1-prop-2-enylcyclohexane-1,2-diol is sourced from PubChem (CID 100914447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).