2-tert-butyl-2,4-dimethyl-1-oct-4-en-3-yloxypentan-1-ol

C19H38O2 — CID 123490568

IUPAC2-tert-butyl-2,4-dimethyl-1-oct-4-en-3-yloxypentan-1-ol
SMILESCCCC=CC(CC)OC(O)C(C)(CC(C)C)C(C)(C)C
InChIInChI=1S/C19H38O2/c1-9-11-12-13-16(10-2)21-17(20)19(8,14-15(3)4)18(5,6)7/h12-13,15-17,20H,9-11,14H2,1-8H3
InChIKeyRXMICZHSKLMFIS-UHFFFAOYSA-N
MW298.51 g/mol
LogP5.55
Rot. Bonds9

About 2-tert-butyl-2,4-dimethyl-1-oct-4-en-3-yloxypentan-1-ol

2-tert-butyl-2,4-dimethyl-1-oct-4-en-3-yloxypentan-1-ol (PubChem CID 123490568) has the molecular formula C19H38O2 and a molecular weight of 298.51 g/mol. Its IUPAC name is 2-tert-butyl-2,4-dimethyl-1-oct-4-en-3-yloxypentan-1-ol.

Molecular Properties

Compound Name2-tert-butyl-2,4-dimethyl-1-oct-4-en-3-yloxypentan-1-ol
PubChem CID123490568
Molecular FormulaC19H38O2
Molecular Weight298.51 g/mol
Exact Mass298.29
IUPAC Name2-tert-butyl-2,4-dimethyl-1-oct-4-en-3-yloxypentan-1-ol
SMILESCCCC=CC(CC)OC(O)C(C)(CC(C)C)C(C)(C)C
InChIInChI=1S/C19H38O2/c1-9-11-12-13-16(10-2)21-17(20)19(8,14-15(3)4)18(5,6)7/h12-13,15-17,20H,9-11,14H2,1-8H3
InChIKeyRXMICZHSKLMFIS-UHFFFAOYSA-N
XLogP5.55
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.51
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-2,4-dimethyl-1-oct-4-en-3-yloxypentan-1-ol?
The IUPAC name of 2-tert-butyl-2,4-dimethyl-1-oct-4-en-3-yloxypentan-1-ol (CID 123490568) is 2-tert-butyl-2,4-dimethyl-1-oct-4-en-3-yloxypentan-1-ol.
What is the SMILES notation for 2-tert-butyl-2,4-dimethyl-1-oct-4-en-3-yloxypentan-1-ol?
The canonical SMILES for 2-tert-butyl-2,4-dimethyl-1-oct-4-en-3-yloxypentan-1-ol is CCCC=CC(CC)OC(O)C(C)(CC(C)C)C(C)(C)C.
What is the InChIKey of 2-tert-butyl-2,4-dimethyl-1-oct-4-en-3-yloxypentan-1-ol?
The InChIKey is RXMICZHSKLMFIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38O2/c1-9-11-12-13-16(10-2)21-17(20)19(8,14-15(3)4)18(5,6)7/h12-13,15-17,20H,9-11,14H2,1-8H3.
What are the key properties of 2-tert-butyl-2,4-dimethyl-1-oct-4-en-3-yloxypentan-1-ol?
2-tert-butyl-2,4-dimethyl-1-oct-4-en-3-yloxypentan-1-ol has a molecular weight of 298.51 g/mol, XLogP of 5.55, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-2,4-dimethyl-1-oct-4-en-3-yloxypentan-1-ol is sourced from PubChem (CID 123490568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).