6-(2-methylpropoxy)-2-(2-methylpropyl)-6-oxohexanoic acid

C14H26O4 — CID 175272434

IUPAC6-(2-methylpropoxy)-2-(2-methylpropyl)-6-oxohexanoic acid
SMILESCC(C)COC(=O)CCCC(CC(C)C)C(=O)O
InChIInChI=1S/C14H26O4/c1-10(2)8-12(14(16)17)6-5-7-13(15)18-9-11(3)4/h10-12H,5-9H2,1-4H3,(H,16,17)
InChIKeyNCVSLBQSBDORFA-UHFFFAOYSA-N
MW258.36 g/mol
LogP3.10
Rot. Bonds9

About 6-(2-methylpropoxy)-2-(2-methylpropyl)-6-oxohexanoic acid

6-(2-methylpropoxy)-2-(2-methylpropyl)-6-oxohexanoic acid (PubChem CID 175272434) has the molecular formula C14H26O4 and a molecular weight of 258.36 g/mol. Its IUPAC name is 6-(2-methylpropoxy)-2-(2-methylpropyl)-6-oxohexanoic acid.

Molecular Properties

Compound Name6-(2-methylpropoxy)-2-(2-methylpropyl)-6-oxohexanoic acid
PubChem CID175272434
Molecular FormulaC14H26O4
Molecular Weight258.36 g/mol
Exact Mass258.18
IUPAC Name6-(2-methylpropoxy)-2-(2-methylpropyl)-6-oxohexanoic acid
SMILESCC(C)COC(=O)CCCC(CC(C)C)C(=O)O
InChIInChI=1S/C14H26O4/c1-10(2)8-12(14(16)17)6-5-7-13(15)18-9-11(3)4/h10-12H,5-9H2,1-4H3,(H,16,17)
InChIKeyNCVSLBQSBDORFA-UHFFFAOYSA-N
XLogP3.10
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-methyl-5-(2-methylpropoxy)-5-oxopentanoic acid
CID 10856553
(2S)-4-methyl-2-[[5-(2-methylpropoxy)-5-oxopentanoyl]amino]pentanoic acid
CID 129123672
bis(2-methylpropyl) 2-propan-2-ylpentadecanedioate
CID 87116293
bis(2-methylpropyl) hexanedioate;5-decoxycarbonylundecanoic acid
CID 175526469
2-methylpropyl 7,7-dimethyloctanoate
CID 118937193
16-methylheptadecyl 16-methylheptadecanoate;18-methyl-2-(14-methylpentadecyl)nonadecanoic acid
CID 175729949
4-methyl-2-(2-methylpropoxymethyl)pentanoic acid
CID 23168896
(2S)-2-(2-aminoethyl)-4-methylpentanoic acid;hydrochloride
CID 120999853
5-amino-5-methyl-2-(2-methylpropyl)hexanoic acid
CID 147314625
10-O-(2-chloropropyl) 1-O-(2-methylpropyl) decanedioate
CID 91739454
2-methylpropyl 5-methoxypentanoate
CID 134561762
2,3-dihydroxypropyl octanoate;2-(2,3-dihydroxypropyl)octanoic acid
CID 157476858

Frequently Asked Questions

What is the IUPAC name of 6-(2-methylpropoxy)-2-(2-methylpropyl)-6-oxohexanoic acid?
The IUPAC name of 6-(2-methylpropoxy)-2-(2-methylpropyl)-6-oxohexanoic acid (CID 175272434) is 6-(2-methylpropoxy)-2-(2-methylpropyl)-6-oxohexanoic acid.
What is the SMILES notation for 6-(2-methylpropoxy)-2-(2-methylpropyl)-6-oxohexanoic acid?
The canonical SMILES for 6-(2-methylpropoxy)-2-(2-methylpropyl)-6-oxohexanoic acid is CC(C)COC(=O)CCCC(CC(C)C)C(=O)O.
What is the InChIKey of 6-(2-methylpropoxy)-2-(2-methylpropyl)-6-oxohexanoic acid?
The InChIKey is NCVSLBQSBDORFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O4/c1-10(2)8-12(14(16)17)6-5-7-13(15)18-9-11(3)4/h10-12H,5-9H2,1-4H3,(H,16,17).
What are the key properties of 6-(2-methylpropoxy)-2-(2-methylpropyl)-6-oxohexanoic acid?
6-(2-methylpropoxy)-2-(2-methylpropyl)-6-oxohexanoic acid has a molecular weight of 258.36 g/mol, XLogP of 3.10, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methylpropoxy)-2-(2-methylpropyl)-6-oxohexanoic acid is sourced from PubChem (CID 175272434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).