(1-ethylcyclopentyl) 2,4,4-trimethyl-2-prop-1-en-2-ylpentanoate

C18H32O2 — CID 91497135

IUPAC(1-ethylcyclopentyl) 2,4,4-trimethyl-2-prop-1-en-2-ylpentanoate
SMILESC=C(C)C(C)(CC(C)(C)C)C(=O)OC1(CC)CCCC1
InChIInChI=1S/C18H32O2/c1-8-18(11-9-10-12-18)20-15(19)17(7,14(2)3)13-16(4,5)6/h2,8-13H2,1,3-7H3
InChIKeyXSNPZOFCTZQLQT-UHFFFAOYSA-N
MW280.45 g/mol
LogP5.27
Rot. Bonds5

About (1-ethylcyclopentyl) 2,4,4-trimethyl-2-prop-1-en-2-ylpentanoate

(1-ethylcyclopentyl) 2,4,4-trimethyl-2-prop-1-en-2-ylpentanoate (PubChem CID 91497135) has the molecular formula C18H32O2 and a molecular weight of 280.45 g/mol. Its IUPAC name is (1-ethylcyclopentyl) 2,4,4-trimethyl-2-prop-1-en-2-ylpentanoate.

Molecular Properties

Compound Name(1-ethylcyclopentyl) 2,4,4-trimethyl-2-prop-1-en-2-ylpentanoate
PubChem CID91497135
Molecular FormulaC18H32O2
Molecular Weight280.45 g/mol
Exact Mass280.24
IUPAC Name(1-ethylcyclopentyl) 2,4,4-trimethyl-2-prop-1-en-2-ylpentanoate
SMILESC=C(C)C(C)(CC(C)(C)C)C(=O)OC1(CC)CCCC1
InChIInChI=1S/C18H32O2/c1-8-18(11-9-10-12-18)20-15(19)17(7,14(2)3)13-16(4,5)6/h2,8-13H2,1,3-7H3
InChIKeyXSNPZOFCTZQLQT-UHFFFAOYSA-N
XLogP5.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.45
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1-ethylcyclooctyl) 2-tert-butyl-2,4,4-trimethylpentanoate
CID 70989498
(1-ethylcyclopentyl) 2,2,3-trimethylbutanoate
CID 123394961
(1-ethylcyclohexyl) 3-ethyl-2,2,3-trimethylpentanoate
CID 123431668
pentadecakis(1-ethylcyclopentyl) 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-hexadecamethylhentriacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecacarboxylate
CID 88551593
1-(3,3-dimethylpent-1-en-2-yloxy)-1-ethylcyclopentane
CID 66804245
2-(1-ethylcyclopentyl)oxy-1,1-difluoro-2-oxoethanesulfonic acid
CID 170287788
(1-ethylcyclopentyl) 2-methyl-2-(trimethylsilylmethyl)butanoate
CID 58820878
(1-ethylcyclopentyl) 2-methyl-2-propan-2-ylpentanoate
CID 70649113
(1-ethylcycloheptyl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;(1-methylcyclodecyl) 2,2-dimethylbutanoate;(1-methylcyclododecyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate
CID 162117868
[1-(1-ethylcyclopentyl)oxy-2-methyl-1-oxopropan-2-yl] 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate
CID 130305187
(1-ethylcyclopentyl) 2-methylidenebut-3-enoate
CID 148827736
(1-ethylcyclopentyl) methyl carbonate
CID 59539839

Frequently Asked Questions

What is the IUPAC name of (1-ethylcyclopentyl) 2,4,4-trimethyl-2-prop-1-en-2-ylpentanoate?
The IUPAC name of (1-ethylcyclopentyl) 2,4,4-trimethyl-2-prop-1-en-2-ylpentanoate (CID 91497135) is (1-ethylcyclopentyl) 2,4,4-trimethyl-2-prop-1-en-2-ylpentanoate.
What is the SMILES notation for (1-ethylcyclopentyl) 2,4,4-trimethyl-2-prop-1-en-2-ylpentanoate?
The canonical SMILES for (1-ethylcyclopentyl) 2,4,4-trimethyl-2-prop-1-en-2-ylpentanoate is C=C(C)C(C)(CC(C)(C)C)C(=O)OC1(CC)CCCC1.
What is the InChIKey of (1-ethylcyclopentyl) 2,4,4-trimethyl-2-prop-1-en-2-ylpentanoate?
The InChIKey is XSNPZOFCTZQLQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O2/c1-8-18(11-9-10-12-18)20-15(19)17(7,14(2)3)13-16(4,5)6/h2,8-13H2,1,3-7H3.
What are the key properties of (1-ethylcyclopentyl) 2,4,4-trimethyl-2-prop-1-en-2-ylpentanoate?
(1-ethylcyclopentyl) 2,4,4-trimethyl-2-prop-1-en-2-ylpentanoate has a molecular weight of 280.45 g/mol, XLogP of 5.27, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylcyclopentyl) 2,4,4-trimethyl-2-prop-1-en-2-ylpentanoate is sourced from PubChem (CID 91497135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).