(1-ethylcyclohexyl) 3-ethyl-2,2,3-trimethylpentanoate

C18H34O2 — CID 123431668

IUPAC(1-ethylcyclohexyl) 3-ethyl-2,2,3-trimethylpentanoate
SMILESCCC1(OC(=O)C(C)(C)C(C)(CC)CC)CCCCC1
InChIInChI=1S/C18H34O2/c1-7-17(6,8-2)16(4,5)15(19)20-18(9-3)13-11-10-12-14-18/h7-14H2,1-6H3
InChIKeyXBNDSFTTZCGEGV-UHFFFAOYSA-N
MW282.47 g/mol
LogP5.49
Rot. Bonds6

About (1-ethylcyclohexyl) 3-ethyl-2,2,3-trimethylpentanoate

(1-ethylcyclohexyl) 3-ethyl-2,2,3-trimethylpentanoate (PubChem CID 123431668) has the molecular formula C18H34O2 and a molecular weight of 282.47 g/mol. Its IUPAC name is (1-ethylcyclohexyl) 3-ethyl-2,2,3-trimethylpentanoate.

Molecular Properties

Compound Name(1-ethylcyclohexyl) 3-ethyl-2,2,3-trimethylpentanoate
PubChem CID123431668
Molecular FormulaC18H34O2
Molecular Weight282.47 g/mol
Exact Mass282.26
IUPAC Name(1-ethylcyclohexyl) 3-ethyl-2,2,3-trimethylpentanoate
SMILESCCC1(OC(=O)C(C)(C)C(C)(CC)CC)CCCCC1
InChIInChI=1S/C18H34O2/c1-7-17(6,8-2)16(4,5)15(19)20-18(9-3)13-11-10-12-14-18/h7-14H2,1-6H3
InChIKeyXBNDSFTTZCGEGV-UHFFFAOYSA-N
XLogP5.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.47
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(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-ethylcyclopentyl) 2,2,3-trimethylbutanoate
CID 123394961
(1-ethylcyclopentyl) 2-methyl-2-(trimethylsilylmethyl)butanoate
CID 58820878
(1-ethylcyclooctyl) 2-tert-butyl-2,4,4-trimethylpentanoate
CID 70989498
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
2-(1-ethylcyclopentyl)oxy-1,1-difluoro-2-oxoethanesulfonic acid
CID 170287788
(1-ethylcyclopentyl) 2-methyl-2-propan-2-ylpentanoate
CID 70649113
[2-(1-methylcyclohexyl)oxy-2-oxoethyl] 3-ethyl-2,2,3-trimethylpentanoate
CID 123644548
(1-ethylcyclohexyl) methyl carbonate
CID 59539840
[1-(1-ethylcyclopentyl)oxy-2-methyl-1-oxopropan-2-yl] 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate
CID 130305187
(1-ethylcyclopentyl) 2,4,4-trimethyl-2-prop-1-en-2-ylpentanoate
CID 91497135
tert-butyl 2,2-dimethylbutanoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;2-methylbutan-2-yl 2,2-dimethylbutanoate;(1-methylcyclododecyl) 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate
CID 159238972

Frequently Asked Questions

What is the IUPAC name of (1-ethylcyclohexyl) 3-ethyl-2,2,3-trimethylpentanoate?
The IUPAC name of (1-ethylcyclohexyl) 3-ethyl-2,2,3-trimethylpentanoate (CID 123431668) is (1-ethylcyclohexyl) 3-ethyl-2,2,3-trimethylpentanoate.
What is the SMILES notation for (1-ethylcyclohexyl) 3-ethyl-2,2,3-trimethylpentanoate?
The canonical SMILES for (1-ethylcyclohexyl) 3-ethyl-2,2,3-trimethylpentanoate is CCC1(OC(=O)C(C)(C)C(C)(CC)CC)CCCCC1.
What is the InChIKey of (1-ethylcyclohexyl) 3-ethyl-2,2,3-trimethylpentanoate?
The InChIKey is XBNDSFTTZCGEGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O2/c1-7-17(6,8-2)16(4,5)15(19)20-18(9-3)13-11-10-12-14-18/h7-14H2,1-6H3.
What are the key properties of (1-ethylcyclohexyl) 3-ethyl-2,2,3-trimethylpentanoate?
(1-ethylcyclohexyl) 3-ethyl-2,2,3-trimethylpentanoate has a molecular weight of 282.47 g/mol, XLogP of 5.49, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylcyclohexyl) 3-ethyl-2,2,3-trimethylpentanoate is sourced from PubChem (CID 123431668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).