(1-ethylcyclohexyl) 3-(3-methyl-2-oxopentoxy)propanoate

C17H30O4 — CID 148971386

IUPAC(1-ethylcyclohexyl) 3-(3-methyl-2-oxopentoxy)propanoate
SMILESCCC(C)C(=O)COCCC(=O)OC1(CC)CCCCC1
InChIInChI=1S/C17H30O4/c1-4-14(3)15(18)13-20-12-9-16(19)21-17(5-2)10-7-6-8-11-17/h14H,4-13H2,1-3H3
InChIKeyPTYBKEPUQCTEBC-UHFFFAOYSA-N
MW298.42 g/mol
LogP3.66
Rot. Bonds9

About (1-ethylcyclohexyl) 3-(3-methyl-2-oxopentoxy)propanoate

(1-ethylcyclohexyl) 3-(3-methyl-2-oxopentoxy)propanoate (PubChem CID 148971386) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is (1-ethylcyclohexyl) 3-(3-methyl-2-oxopentoxy)propanoate.

Molecular Properties

Compound Name(1-ethylcyclohexyl) 3-(3-methyl-2-oxopentoxy)propanoate
PubChem CID148971386
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Name(1-ethylcyclohexyl) 3-(3-methyl-2-oxopentoxy)propanoate
SMILESCCC(C)C(=O)COCCC(=O)OC1(CC)CCCCC1
InChIInChI=1S/C17H30O4/c1-4-14(3)15(18)13-20-12-9-16(19)21-17(5-2)10-7-6-8-11-17/h14H,4-13H2,1-3H3
InChIKeyPTYBKEPUQCTEBC-UHFFFAOYSA-N
XLogP3.66
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1-ethylcyclopentyl) pentanoate
CID 123172403
2-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]ethyl 2,2-dimethylbutanoate;bis(2-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]ethyl 2-methylbutanoate)
CID 162220075
(1-ethylcyclohexyl) methyl carbonate
CID 59539840
[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 2-methylbutanoate;[2-(1-methylcyclohexyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;[2-(1-methylcyclohexyl)oxy-2-oxoethyl] 2-methylbutanoate
CID 160921526
(1-ethylcyclopentyl) 2,2,3-trimethylbutanoate
CID 123394961
(1-ethylcyclopentyl) 2-methylpentanoate
CID 70972017
(1-ethylcyclohexyl) 2-iodobutanoate
CID 130346146
(1-ethylcyclopentyl) methyl carbonate
CID 59539839
(1-ethylcyclopentyl) 2-methylbutanoate;2,2,2-trifluoroethyl 2-methylbutanoate
CID 163540697
[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 3,3-difluoro-2,2-dimethylpropanoate
CID 58391814
bis(1-pentylcyclohexyl) butanedioate
CID 174843513
3-methyl-1-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethoxy]pentan-2-one;molecular hydrogen
CID 167520128

Frequently Asked Questions

What is the IUPAC name of (1-ethylcyclohexyl) 3-(3-methyl-2-oxopentoxy)propanoate?
The IUPAC name of (1-ethylcyclohexyl) 3-(3-methyl-2-oxopentoxy)propanoate (CID 148971386) is (1-ethylcyclohexyl) 3-(3-methyl-2-oxopentoxy)propanoate.
What is the SMILES notation for (1-ethylcyclohexyl) 3-(3-methyl-2-oxopentoxy)propanoate?
The canonical SMILES for (1-ethylcyclohexyl) 3-(3-methyl-2-oxopentoxy)propanoate is CCC(C)C(=O)COCCC(=O)OC1(CC)CCCCC1.
What is the InChIKey of (1-ethylcyclohexyl) 3-(3-methyl-2-oxopentoxy)propanoate?
The InChIKey is PTYBKEPUQCTEBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O4/c1-4-14(3)15(18)13-20-12-9-16(19)21-17(5-2)10-7-6-8-11-17/h14H,4-13H2,1-3H3.
What are the key properties of (1-ethylcyclohexyl) 3-(3-methyl-2-oxopentoxy)propanoate?
(1-ethylcyclohexyl) 3-(3-methyl-2-oxopentoxy)propanoate has a molecular weight of 298.42 g/mol, XLogP of 3.66, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylcyclohexyl) 3-(3-methyl-2-oxopentoxy)propanoate is sourced from PubChem (CID 148971386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).