1-(4,4-dimethylpentoxy)-2,4,4-trimethyl-2-propan-2-ylpentan-1-ol

C18H38O2 — CID 91614724

IUPAC1-(4,4-dimethylpentoxy)-2,4,4-trimethyl-2-propan-2-ylpentan-1-ol
SMILESCC(C)C(C)(CC(C)(C)C)C(O)OCCCC(C)(C)C
InChIInChI=1S/C18H38O2/c1-14(2)18(9,13-17(6,7)8)15(19)20-12-10-11-16(3,4)5/h14-15,19H,10-13H2,1-9H3
InChIKeyBKMBRRAJYQMDDE-UHFFFAOYSA-N
MW286.50 g/mol
LogP5.25
Rot. Bonds7

About 1-(4,4-dimethylpentoxy)-2,4,4-trimethyl-2-propan-2-ylpentan-1-ol

1-(4,4-dimethylpentoxy)-2,4,4-trimethyl-2-propan-2-ylpentan-1-ol (PubChem CID 91614724) has the molecular formula C18H38O2 and a molecular weight of 286.50 g/mol. Its IUPAC name is 1-(4,4-dimethylpentoxy)-2,4,4-trimethyl-2-propan-2-ylpentan-1-ol.

Molecular Properties

Compound Name1-(4,4-dimethylpentoxy)-2,4,4-trimethyl-2-propan-2-ylpentan-1-ol
PubChem CID91614724
Molecular FormulaC18H38O2
Molecular Weight286.50 g/mol
Exact Mass286.29
IUPAC Name1-(4,4-dimethylpentoxy)-2,4,4-trimethyl-2-propan-2-ylpentan-1-ol
SMILESCC(C)C(C)(CC(C)(C)C)C(O)OCCCC(C)(C)C
InChIInChI=1S/C18H38O2/c1-14(2)18(9,13-17(6,7)8)15(19)20-12-10-11-16(3,4)5/h14-15,19H,10-13H2,1-9H3
InChIKeyBKMBRRAJYQMDDE-UHFFFAOYSA-N
XLogP5.25
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.50
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4,4-dimethylpentoxy)-2,4,4-trimethyl-2-propan-2-ylpentan-1-ol?
The IUPAC name of 1-(4,4-dimethylpentoxy)-2,4,4-trimethyl-2-propan-2-ylpentan-1-ol (CID 91614724) is 1-(4,4-dimethylpentoxy)-2,4,4-trimethyl-2-propan-2-ylpentan-1-ol.
What is the SMILES notation for 1-(4,4-dimethylpentoxy)-2,4,4-trimethyl-2-propan-2-ylpentan-1-ol?
The canonical SMILES for 1-(4,4-dimethylpentoxy)-2,4,4-trimethyl-2-propan-2-ylpentan-1-ol is CC(C)C(C)(CC(C)(C)C)C(O)OCCCC(C)(C)C.
What is the InChIKey of 1-(4,4-dimethylpentoxy)-2,4,4-trimethyl-2-propan-2-ylpentan-1-ol?
The InChIKey is BKMBRRAJYQMDDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38O2/c1-14(2)18(9,13-17(6,7)8)15(19)20-12-10-11-16(3,4)5/h14-15,19H,10-13H2,1-9H3.
What are the key properties of 1-(4,4-dimethylpentoxy)-2,4,4-trimethyl-2-propan-2-ylpentan-1-ol?
1-(4,4-dimethylpentoxy)-2,4,4-trimethyl-2-propan-2-ylpentan-1-ol has a molecular weight of 286.50 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-dimethylpentoxy)-2,4,4-trimethyl-2-propan-2-ylpentan-1-ol is sourced from PubChem (CID 91614724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).