[2-[(1S)-1-[(1R)-3,3-dimethylcyclohexyl]ethoxy]-2-oxoethyl] propanoate

C15H26O4 — CID 11357714

IUPAC[2-[(1S)-1-[(1R)-3,3-dimethylcyclohexyl]ethoxy]-2-oxoethyl] propanoate
SMILESCCC(=O)OCC(=O)O[C@@H](C)[C@@H]1CCCC(C)(C)C1
InChIInChI=1S/C15H26O4/c1-5-13(16)18-10-14(17)19-11(2)12-7-6-8-15(3,4)9-12/h11-12H,5-10H2,1-4H3/t11-,12+/m0/s1
InChIKeyPDUFSBFWOJELLV-NWDGAFQWSA-N
MW270.37 g/mol
LogP3.09
Rot. Bonds5

About [2-[(1S)-1-[(1R)-3,3-dimethylcyclohexyl]ethoxy]-2-oxoethyl] propanoate

[2-[(1S)-1-[(1R)-3,3-dimethylcyclohexyl]ethoxy]-2-oxoethyl] propanoate (PubChem CID 11357714) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is [2-[(1S)-1-[(1R)-3,3-dimethylcyclohexyl]ethoxy]-2-oxoethyl] propanoate.

Molecular Properties

Compound Name[2-[(1S)-1-[(1R)-3,3-dimethylcyclohexyl]ethoxy]-2-oxoethyl] propanoate
PubChem CID11357714
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Name[2-[(1S)-1-[(1R)-3,3-dimethylcyclohexyl]ethoxy]-2-oxoethyl] propanoate
SMILESCCC(=O)OCC(=O)O[C@@H](C)[C@@H]1CCCC(C)(C)C1
InChIInChI=1S/C15H26O4/c1-5-13(16)18-10-14(17)19-11(2)12-7-6-8-15(3,4)9-12/h11-12H,5-10H2,1-4H3/t11-,12+/m0/s1
InChIKeyPDUFSBFWOJELLV-NWDGAFQWSA-N
XLogP3.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [2-[(1S)-1-[(1R)-3,3-dimethylcyclohexyl]ethoxy]-2-oxoethyl] propanoate with MolForge

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Related Compounds

Cyclohexanemethanol, alpha,3,3-trimethyl-, 1-acetate
CID 91339
1-Propanol, 2-(1-(3,3-dimethylcyclohexyl)ethoxy)-2-methyl-, 1-propanoate
CID 16063567
Acetic acid, 2-(1-oxopropoxy)-, 1-(3,3-dimethylcyclohexyl)ethyl ester
CID 21933618
2-(3,3-Dimethylcyclohexyl)propionic acid ethoxycarbonylmethyl ester
CID 68576673
1-Propanol, 2-((1R)-1-((1R)-3,3-dimethylcyclohexyl)ethoxy)-2-methyl-, 1-propanoate, rel-
CID 18649070
Propyl 2-[1-(3,3-dimethylcyclohexyl)ethoxy]-2-methylpropanoate
CID 57509097
[2-(1-Cyclohexyl-2,2,2-trifluoroethoxy)-2-oxoethyl] 2,2-dimethylbutanoate
CID 59539862
(2-((1R)-1-((1R)-3,3-dimethylcyclohexyl)ethoxy)-2-methyl-propyl) propanoate
CID 71587510
Propanoic acid, 2-(acetyloxy)-, 5-methyl-2-(1-methylethyl)cyclohexyl ester
CID 558072
Oxalic acid, 6-ethyloct-3-yl ethyl ester
CID 6420732
Methoxyacetic acid-2-[1-(3,3-dimethyl-cyclohexyl)-ethoxy]-2-methyl-propyl ester
CID 50996019
[2-[1-(3,3-Dimethylcyclohexyl)ethoxy]-2-oxoethyl] 2-methoxyacetate
CID 67515459

Frequently Asked Questions

What is the IUPAC name of [2-[(1S)-1-[(1R)-3,3-dimethylcyclohexyl]ethoxy]-2-oxoethyl] propanoate?
The IUPAC name of [2-[(1S)-1-[(1R)-3,3-dimethylcyclohexyl]ethoxy]-2-oxoethyl] propanoate (CID 11357714) is [2-[(1S)-1-[(1R)-3,3-dimethylcyclohexyl]ethoxy]-2-oxoethyl] propanoate.
What is the SMILES notation for [2-[(1S)-1-[(1R)-3,3-dimethylcyclohexyl]ethoxy]-2-oxoethyl] propanoate?
The canonical SMILES for [2-[(1S)-1-[(1R)-3,3-dimethylcyclohexyl]ethoxy]-2-oxoethyl] propanoate is CCC(=O)OCC(=O)O[C@@H](C)[C@@H]1CCCC(C)(C)C1.
What is the InChIKey of [2-[(1S)-1-[(1R)-3,3-dimethylcyclohexyl]ethoxy]-2-oxoethyl] propanoate?
The InChIKey is PDUFSBFWOJELLV-NWDGAFQWSA-N. The full InChI is InChI=1S/C15H26O4/c1-5-13(16)18-10-14(17)19-11(2)12-7-6-8-15(3,4)9-12/h11-12H,5-10H2,1-4H3/t11-,12+/m0/s1.
What are the key properties of [2-[(1S)-1-[(1R)-3,3-dimethylcyclohexyl]ethoxy]-2-oxoethyl] propanoate?
[2-[(1S)-1-[(1R)-3,3-dimethylcyclohexyl]ethoxy]-2-oxoethyl] propanoate has a molecular weight of 270.37 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1S)-1-[(1R)-3,3-dimethylcyclohexyl]ethoxy]-2-oxoethyl] propanoate is sourced from PubChem (CID 11357714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).