5-ethoxy-4,7-dimethoxy-5,6,6-trimethyl-7-oxoheptanoic acid

C14H26O6 — CID 87499858

IUPAC5-ethoxy-4,7-dimethoxy-5,6,6-trimethyl-7-oxoheptanoic acid
SMILESCCOC(C)(C(CCC(=O)O)OC)C(C)(C)C(=O)OC
InChIInChI=1S/C14H26O6/c1-7-20-14(4,13(2,3)12(17)19-6)10(18-5)8-9-11(15)16/h10H,7-9H2,1-6H3,(H,15,16)
InChIKeyLBCWOZXYVFBAGJ-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.86
Rot. Bonds9

About 5-ethoxy-4,7-dimethoxy-5,6,6-trimethyl-7-oxoheptanoic acid

5-ethoxy-4,7-dimethoxy-5,6,6-trimethyl-7-oxoheptanoic acid (PubChem CID 87499858) has the molecular formula C14H26O6 and a molecular weight of 290.36 g/mol. Its IUPAC name is 5-ethoxy-4,7-dimethoxy-5,6,6-trimethyl-7-oxoheptanoic acid.

Molecular Properties

Compound Name5-ethoxy-4,7-dimethoxy-5,6,6-trimethyl-7-oxoheptanoic acid
PubChem CID87499858
Molecular FormulaC14H26O6
Molecular Weight290.36 g/mol
Exact Mass290.17
IUPAC Name5-ethoxy-4,7-dimethoxy-5,6,6-trimethyl-7-oxoheptanoic acid
SMILESCCOC(C)(C(CCC(=O)O)OC)C(C)(C)C(=O)OC
InChIInChI=1S/C14H26O6/c1-7-20-14(4,13(2,3)12(17)19-6)10(18-5)8-9-11(15)16/h10H,7-9H2,1-6H3,(H,15,16)
InChIKeyLBCWOZXYVFBAGJ-UHFFFAOYSA-N
XLogP1.86
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,5R)-3-[(3R)-2,2-dimethyl-5-oxooxolan-3-yl]-5-(2-hydroxypropan-2-yl)-2-oxooxolane-3-carboxylic acid
CID 145951353
Xylariolide B
CID 46832766
Hydroxypinonic acid
CID 129690425
cis-methyl (1S,2S)-2-[(1R,2R)-3-fluoro-1,2,3-trihydroxypropyl]-1,2-dihydroxy-3,3-dimethylcyclopropane-1-carboxylate
CID 54062775
2-[(2R,3R,4S,5S,6R)-2-(acetyloxymethyl)-4,6-bis(carboxymethyl)-5-fluorooxan-3-yl]acetic acid
CID 151461850
Dimethyl 2-hydroxy-2-(3-hydroxy-3-methylbutyl)butanedioate
CID 89107700
(1R*, 3S*)-3-acetoxymethyl-1-(1-S-ethyl-oxiranyl)-3-hydroxy-cyclohexanecarboxylic acid methyl ester
CID 11680989
(2R,5S)-5-acetyloxy-7-methoxy-2,6,6-trimethyl-7-oxoheptanoic acid
CID 13858404
ethyl (1R,2S,3R)-2,3-dihydroxy-1,2-dimethylcyclopentane-1-carboxylate
CID 14042255
ethyl (3R,5S)-5-tert-butyl-3,5-dihydroxy-4-oxononanoate
CID 15364770
2,3,4,6-Tetra-methyl-gluconolactone
CID 129669916
4-Hydroxypinonic acid
CID 129690341

Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-4,7-dimethoxy-5,6,6-trimethyl-7-oxoheptanoic acid?
The IUPAC name of 5-ethoxy-4,7-dimethoxy-5,6,6-trimethyl-7-oxoheptanoic acid (CID 87499858) is 5-ethoxy-4,7-dimethoxy-5,6,6-trimethyl-7-oxoheptanoic acid.
What is the SMILES notation for 5-ethoxy-4,7-dimethoxy-5,6,6-trimethyl-7-oxoheptanoic acid?
The canonical SMILES for 5-ethoxy-4,7-dimethoxy-5,6,6-trimethyl-7-oxoheptanoic acid is CCOC(C)(C(CCC(=O)O)OC)C(C)(C)C(=O)OC.
What is the InChIKey of 5-ethoxy-4,7-dimethoxy-5,6,6-trimethyl-7-oxoheptanoic acid?
The InChIKey is LBCWOZXYVFBAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O6/c1-7-20-14(4,13(2,3)12(17)19-6)10(18-5)8-9-11(15)16/h10H,7-9H2,1-6H3,(H,15,16).
What are the key properties of 5-ethoxy-4,7-dimethoxy-5,6,6-trimethyl-7-oxoheptanoic acid?
5-ethoxy-4,7-dimethoxy-5,6,6-trimethyl-7-oxoheptanoic acid has a molecular weight of 290.36 g/mol, XLogP of 1.86, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-4,7-dimethoxy-5,6,6-trimethyl-7-oxoheptanoic acid is sourced from PubChem (CID 87499858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).