(2S,4R)-4-tert-butyl-5-(cyclohex-2-en-1-ylmethoxy)-2-ethyl-7,7-dimethyloctan-1-ol

C23H44O2 — CID 71199302

IUPAC(2S,4R)-4-tert-butyl-5-(cyclohex-2-en-1-ylmethoxy)-2-ethyl-7,7-dimethyloctan-1-ol
SMILESCC[C@H](CO)C[C@@H](C(CC(C)(C)C)OCC1C=CCCC1)C(C)(C)C
InChIInChI=1S/C23H44O2/c1-8-18(16-24)14-20(23(5,6)7)21(15-22(2,3)4)25-17-19-12-10-9-11-13-19/h10,12,18-21,24H,8-9,11,13-17H2,1-7H3/t18-,19?,20-,21?/m0/s1
InChIKeySCLBOBSDOZLPKS-QEMIJWRASA-N
MW352.60 g/mol
LogP6.24
Rot. Bonds9

About (2S,4R)-4-tert-butyl-5-(cyclohex-2-en-1-ylmethoxy)-2-ethyl-7,7-dimethyloctan-1-ol

(2S,4R)-4-tert-butyl-5-(cyclohex-2-en-1-ylmethoxy)-2-ethyl-7,7-dimethyloctan-1-ol (PubChem CID 71199302) has the molecular formula C23H44O2 and a molecular weight of 352.60 g/mol. Its IUPAC name is (2S,4R)-4-tert-butyl-5-(cyclohex-2-en-1-ylmethoxy)-2-ethyl-7,7-dimethyloctan-1-ol.

Molecular Properties

Compound Name(2S,4R)-4-tert-butyl-5-(cyclohex-2-en-1-ylmethoxy)-2-ethyl-7,7-dimethyloctan-1-ol
PubChem CID71199302
Molecular FormulaC23H44O2
Molecular Weight352.60 g/mol
Exact Mass352.33
IUPAC Name(2S,4R)-4-tert-butyl-5-(cyclohex-2-en-1-ylmethoxy)-2-ethyl-7,7-dimethyloctan-1-ol
SMILESCC[C@H](CO)C[C@@H](C(CC(C)(C)C)OCC1C=CCCC1)C(C)(C)C
InChIInChI=1S/C23H44O2/c1-8-18(16-24)14-20(23(5,6)7)21(15-22(2,3)4)25-17-19-12-10-9-11-13-19/h10,12,18-21,24H,8-9,11,13-17H2,1-7H3/t18-,19?,20-,21?/m0/s1
InChIKeySCLBOBSDOZLPKS-QEMIJWRASA-N
XLogP6.24
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.60
LogP ≤ 56.24
H-Bond Donors ≤ 51
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 (2S,4R)-4-tert-butyl-5-(cyclohex-2-en-1-ylmethoxy)-2-ethyl-7,7-dimethyloctan-1-ol?
The IUPAC name of (2S,4R)-4-tert-butyl-5-(cyclohex-2-en-1-ylmethoxy)-2-ethyl-7,7-dimethyloctan-1-ol (CID 71199302) is (2S,4R)-4-tert-butyl-5-(cyclohex-2-en-1-ylmethoxy)-2-ethyl-7,7-dimethyloctan-1-ol.
What is the SMILES notation for (2S,4R)-4-tert-butyl-5-(cyclohex-2-en-1-ylmethoxy)-2-ethyl-7,7-dimethyloctan-1-ol?
The canonical SMILES for (2S,4R)-4-tert-butyl-5-(cyclohex-2-en-1-ylmethoxy)-2-ethyl-7,7-dimethyloctan-1-ol is CC[C@H](CO)C[C@@H](C(CC(C)(C)C)OCC1C=CCCC1)C(C)(C)C.
What is the InChIKey of (2S,4R)-4-tert-butyl-5-(cyclohex-2-en-1-ylmethoxy)-2-ethyl-7,7-dimethyloctan-1-ol?
The InChIKey is SCLBOBSDOZLPKS-QEMIJWRASA-N. The full InChI is InChI=1S/C23H44O2/c1-8-18(16-24)14-20(23(5,6)7)21(15-22(2,3)4)25-17-19-12-10-9-11-13-19/h10,12,18-21,24H,8-9,11,13-17H2,1-7H3/t18-,19?,20-,21?/m0/s1.
What are the key properties of (2S,4R)-4-tert-butyl-5-(cyclohex-2-en-1-ylmethoxy)-2-ethyl-7,7-dimethyloctan-1-ol?
(2S,4R)-4-tert-butyl-5-(cyclohex-2-en-1-ylmethoxy)-2-ethyl-7,7-dimethyloctan-1-ol has a molecular weight of 352.60 g/mol, XLogP of 6.24, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-tert-butyl-5-(cyclohex-2-en-1-ylmethoxy)-2-ethyl-7,7-dimethyloctan-1-ol is sourced from PubChem (CID 71199302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).