2-tert-butyl-1-(1-ethylcyclopentyl)oxy-2,4,4-trimethylpentan-1-ol

C19H38O2 — CID 123857999

IUPAC2-tert-butyl-1-(1-ethylcyclopentyl)oxy-2,4,4-trimethylpentan-1-ol
SMILESCCC1(OC(O)C(C)(CC(C)(C)C)C(C)(C)C)CCCC1
InChIInChI=1S/C19H38O2/c1-9-19(12-10-11-13-19)21-15(20)18(8,17(5,6)7)14-16(2,3)4/h15,20H,9-14H2,1-8H3
InChIKeyORSMCXLALOVIRR-UHFFFAOYSA-N
MW298.51 g/mol
LogP5.53
Rot. Bonds5

About 2-tert-butyl-1-(1-ethylcyclopentyl)oxy-2,4,4-trimethylpentan-1-ol

2-tert-butyl-1-(1-ethylcyclopentyl)oxy-2,4,4-trimethylpentan-1-ol (PubChem CID 123857999) has the molecular formula C19H38O2 and a molecular weight of 298.51 g/mol. Its IUPAC name is 2-tert-butyl-1-(1-ethylcyclopentyl)oxy-2,4,4-trimethylpentan-1-ol.

Molecular Properties

Compound Name2-tert-butyl-1-(1-ethylcyclopentyl)oxy-2,4,4-trimethylpentan-1-ol
PubChem CID123857999
Molecular FormulaC19H38O2
Molecular Weight298.51 g/mol
Exact Mass298.29
IUPAC Name2-tert-butyl-1-(1-ethylcyclopentyl)oxy-2,4,4-trimethylpentan-1-ol
SMILESCCC1(OC(O)C(C)(CC(C)(C)C)C(C)(C)C)CCCC1
InChIInChI=1S/C19H38O2/c1-9-19(12-10-11-13-19)21-15(20)18(8,17(5,6)7)14-16(2,3)4/h15,20H,9-14H2,1-8H3
InChIKeyORSMCXLALOVIRR-UHFFFAOYSA-N
XLogP5.53
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.51
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-butan-2-yl-3,5,5-trimethylhexan-2-yl)oxy-1-ethylcyclopentane
CID 123148317
(1-ethylcyclooctyl) 2-tert-butyl-2,4,4-trimethylpentanoate
CID 70989498
1-(1-ethylcyclohexyl)oxy-2-methylprop-2-en-1-ol
CID 123444443
(1-ethylcyclopentyl) 2,4,4-trimethyl-2-prop-1-en-2-ylpentanoate
CID 91497135
(1-ethylcyclopentyl) 2,2,3-trimethylbutanoate
CID 123394961
1-(3,3-dimethylpent-1-en-2-yloxy)-1-ethylcyclopentane
CID 66804245
1-(2,2-dimethylbutoxy)-1-ethylcyclopentane
CID 88993752
1-(2-tert-butyl-2,4-dimethylpentoxy)-1-ethylcyclooctane
CID 123823776
1-ethyl-1-methoxycyclohexane
CID 21039859
(1-ethylcyclopentyl) methyl carbonate
CID 59539839
(1-ethylcyclopentyl) 2-methyl-2-propan-2-ylpentanoate
CID 70649113
2-tert-butyl-2,4,4-trimethyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)pentan-1-ol
CID 123861647

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-(1-ethylcyclopentyl)oxy-2,4,4-trimethylpentan-1-ol?
The IUPAC name of 2-tert-butyl-1-(1-ethylcyclopentyl)oxy-2,4,4-trimethylpentan-1-ol (CID 123857999) is 2-tert-butyl-1-(1-ethylcyclopentyl)oxy-2,4,4-trimethylpentan-1-ol.
What is the SMILES notation for 2-tert-butyl-1-(1-ethylcyclopentyl)oxy-2,4,4-trimethylpentan-1-ol?
The canonical SMILES for 2-tert-butyl-1-(1-ethylcyclopentyl)oxy-2,4,4-trimethylpentan-1-ol is CCC1(OC(O)C(C)(CC(C)(C)C)C(C)(C)C)CCCC1.
What is the InChIKey of 2-tert-butyl-1-(1-ethylcyclopentyl)oxy-2,4,4-trimethylpentan-1-ol?
The InChIKey is ORSMCXLALOVIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38O2/c1-9-19(12-10-11-13-19)21-15(20)18(8,17(5,6)7)14-16(2,3)4/h15,20H,9-14H2,1-8H3.
What are the key properties of 2-tert-butyl-1-(1-ethylcyclopentyl)oxy-2,4,4-trimethylpentan-1-ol?
2-tert-butyl-1-(1-ethylcyclopentyl)oxy-2,4,4-trimethylpentan-1-ol has a molecular weight of 298.51 g/mol, XLogP of 5.53, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-(1-ethylcyclopentyl)oxy-2,4,4-trimethylpentan-1-ol is sourced from PubChem (CID 123857999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).