1-cyclopentyloxybutyl 2-methyl-2-propan-2-ylpentanoate

C18H34O3 — CID 144561227

IUPAC1-cyclopentyloxybutyl 2-methyl-2-propan-2-ylpentanoate
SMILESCCCC(OC(=O)C(C)(CCC)C(C)C)OC1CCCC1
InChIInChI=1S/C18H34O3/c1-6-10-16(20-15-11-8-9-12-15)21-17(19)18(5,13-7-2)14(3)4/h14-16H,6-13H2,1-5H3
InChIKeyCFDKVBVRBYNKBY-UHFFFAOYSA-N
MW298.47 g/mol
LogP5.08
Rot. Bonds9

About 1-cyclopentyloxybutyl 2-methyl-2-propan-2-ylpentanoate

1-cyclopentyloxybutyl 2-methyl-2-propan-2-ylpentanoate (PubChem CID 144561227) has the molecular formula C18H34O3 and a molecular weight of 298.47 g/mol. Its IUPAC name is 1-cyclopentyloxybutyl 2-methyl-2-propan-2-ylpentanoate.

Molecular Properties

Compound Name1-cyclopentyloxybutyl 2-methyl-2-propan-2-ylpentanoate
PubChem CID144561227
Molecular FormulaC18H34O3
Molecular Weight298.47 g/mol
Exact Mass298.25
IUPAC Name1-cyclopentyloxybutyl 2-methyl-2-propan-2-ylpentanoate
SMILESCCCC(OC(=O)C(C)(CCC)C(C)C)OC1CCCC1
InChIInChI=1S/C18H34O3/c1-6-10-16(20-15-11-8-9-12-15)21-17(19)18(5,13-7-2)14(3)4/h14-16H,6-13H2,1-5H3
InChIKeyCFDKVBVRBYNKBY-UHFFFAOYSA-N
XLogP5.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.47
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1-cyclohexyloxy-3-methylbutyl) 2-methyl-2-propylpentanoate
CID 123853754
cyclohexyl 2-methyl-2-propan-2-ylhexanoate
CID 144660072
1,1,1,3,3,3-hexafluoropropan-2-yl 2-methyl-2-propan-2-ylpentanoate
CID 87171126
(4S)-4-cyclopentyloxy-2-methylheptan-3-one
CID 176614620
1-cyclohexyloxypropyl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 123586201
(1-cyclohexyloxy-3,3-dimethylbutyl) 2-tert-butyl-2,4-dimethylpentanoate
CID 144560546
1-cyclohexyloxyethyl 2-ethyl-2-methylbutanoate
CID 176856964
(1-ethylcyclopentyl) 2-methyl-2-propan-2-ylpentanoate
CID 70649113
1-(2-methyl-2-sulfanylpropanoyl)oxybutyl 2-methyl-2-sulfanylpropanoate
CID 87208310
butan-2-yloxycyclohexane;tert-butyl 2-methyl-2-(trifluoromethyl)butanoate
CID 169429935
1-(2-bromo-2-methylpropanoyl)oxybutyl 2-bromo-2-methylpropanoate
CID 141160624
cyclopentyl 2-aminopentanoate
CID 61278203

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyloxybutyl 2-methyl-2-propan-2-ylpentanoate?
The IUPAC name of 1-cyclopentyloxybutyl 2-methyl-2-propan-2-ylpentanoate (CID 144561227) is 1-cyclopentyloxybutyl 2-methyl-2-propan-2-ylpentanoate.
What is the SMILES notation for 1-cyclopentyloxybutyl 2-methyl-2-propan-2-ylpentanoate?
The canonical SMILES for 1-cyclopentyloxybutyl 2-methyl-2-propan-2-ylpentanoate is CCCC(OC(=O)C(C)(CCC)C(C)C)OC1CCCC1.
What is the InChIKey of 1-cyclopentyloxybutyl 2-methyl-2-propan-2-ylpentanoate?
The InChIKey is CFDKVBVRBYNKBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O3/c1-6-10-16(20-15-11-8-9-12-15)21-17(19)18(5,13-7-2)14(3)4/h14-16H,6-13H2,1-5H3.
What are the key properties of 1-cyclopentyloxybutyl 2-methyl-2-propan-2-ylpentanoate?
1-cyclopentyloxybutyl 2-methyl-2-propan-2-ylpentanoate has a molecular weight of 298.47 g/mol, XLogP of 5.08, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyloxybutyl 2-methyl-2-propan-2-ylpentanoate is sourced from PubChem (CID 144561227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).