(1-ethoxy-1-oxopropan-2-yl) 3,3-dimethylheptanoate

C14H26O4 — CID 88989143

IUPAC(1-ethoxy-1-oxopropan-2-yl) 3,3-dimethylheptanoate
SMILESCCCCC(C)(C)CC(=O)OC(C)C(=O)OCC
InChIInChI=1S/C14H26O4/c1-6-8-9-14(4,5)10-12(15)18-11(3)13(16)17-7-2/h11H,6-10H2,1-5H3
InChIKeyNDFIHIYVXGGANV-UHFFFAOYSA-N
MW258.36 g/mol
LogP3.09
Rot. Bonds8

About (1-ethoxy-1-oxopropan-2-yl) 3,3-dimethylheptanoate

(1-ethoxy-1-oxopropan-2-yl) 3,3-dimethylheptanoate (PubChem CID 88989143) has the molecular formula C14H26O4 and a molecular weight of 258.36 g/mol. Its IUPAC name is (1-ethoxy-1-oxopropan-2-yl) 3,3-dimethylheptanoate.

Molecular Properties

Compound Name(1-ethoxy-1-oxopropan-2-yl) 3,3-dimethylheptanoate
PubChem CID88989143
Molecular FormulaC14H26O4
Molecular Weight258.36 g/mol
Exact Mass258.18
IUPAC Name(1-ethoxy-1-oxopropan-2-yl) 3,3-dimethylheptanoate
SMILESCCCCC(C)(C)CC(=O)OC(C)C(=O)OCC
InChIInChI=1S/C14H26O4/c1-6-8-9-14(4,5)10-12(15)18-11(3)13(16)17-7-2/h11H,6-10H2,1-5H3
InChIKeyNDFIHIYVXGGANV-UHFFFAOYSA-N
XLogP3.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-butan-2-yl] 3,3-dimethyloctanoate
CID 124660433
[2-(3,3-dimethylheptanoyloxymethyl)-3-hydroxy-2-methylpropyl] 3,3-dimethylheptanoate
CID 169057613
[(2S)-1-ethoxy-1-oxopropan-2-yl] 3-oxobutanoate
CID 12529181
methyl 3,3-dimethylhenicosanoate
CID 575395
ethyl (2S)-2-(hydroxymethyl)-2-methylhexanoate
CID 122399068
ethyl 2-methoxycarbonyloxypropanoate
CID 14620012
(1-ethoxy-1-oxopropan-2-yl) 4,4,8,8-tetramethylnon-5-enoate
CID 91501215
3,3-dimethylnonan-2-yl ethyl carbonate
CID 155451609
7-O-tert-butyl 1-O-[1,3-di(octanoyloxy)propan-2-yl] 3,3-dimethylheptanedioate
CID 177154373
(1-ethoxy-1-oxopropan-2-yl) 4-amino-4-hydroxybutanoate
CID 123827890
ethyl 3,3-dimethylhexanoate;ethyl 5,5-dimethyl-3-oxooctanoate
CID 159254679
ethyl (3R)-3-acetyl-3-methylheptanoate
CID 16719375

Frequently Asked Questions

What is the IUPAC name of (1-ethoxy-1-oxopropan-2-yl) 3,3-dimethylheptanoate?
The IUPAC name of (1-ethoxy-1-oxopropan-2-yl) 3,3-dimethylheptanoate (CID 88989143) is (1-ethoxy-1-oxopropan-2-yl) 3,3-dimethylheptanoate.
What is the SMILES notation for (1-ethoxy-1-oxopropan-2-yl) 3,3-dimethylheptanoate?
The canonical SMILES for (1-ethoxy-1-oxopropan-2-yl) 3,3-dimethylheptanoate is CCCCC(C)(C)CC(=O)OC(C)C(=O)OCC.
What is the InChIKey of (1-ethoxy-1-oxopropan-2-yl) 3,3-dimethylheptanoate?
The InChIKey is NDFIHIYVXGGANV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O4/c1-6-8-9-14(4,5)10-12(15)18-11(3)13(16)17-7-2/h11H,6-10H2,1-5H3.
What are the key properties of (1-ethoxy-1-oxopropan-2-yl) 3,3-dimethylheptanoate?
(1-ethoxy-1-oxopropan-2-yl) 3,3-dimethylheptanoate has a molecular weight of 258.36 g/mol, XLogP of 3.09, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethoxy-1-oxopropan-2-yl) 3,3-dimethylheptanoate is sourced from PubChem (CID 88989143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).