5-(2-methylhexan-2-yloxy)-5-oxopentanoic acid

C12H22O4 — CID 174159851

IUPAC5-(2-methylhexan-2-yloxy)-5-oxopentanoic acid
SMILESCCCCC(C)(C)OC(=O)CCCC(=O)O
InChIInChI=1S/C12H22O4/c1-4-5-9-12(2,3)16-11(15)8-6-7-10(13)14/h4-9H2,1-3H3,(H,13,14)
InChIKeyRGJBBLQENKVQEX-UHFFFAOYSA-N
MW230.30 g/mol
LogP2.75
Rot. Bonds8

About 5-(2-methylhexan-2-yloxy)-5-oxopentanoic acid

5-(2-methylhexan-2-yloxy)-5-oxopentanoic acid (PubChem CID 174159851) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is 5-(2-methylhexan-2-yloxy)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(2-methylhexan-2-yloxy)-5-oxopentanoic acid
PubChem CID174159851
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Name5-(2-methylhexan-2-yloxy)-5-oxopentanoic acid
SMILESCCCCC(C)(C)OC(=O)CCCC(=O)O
InChIInChI=1S/C12H22O4/c1-4-5-9-12(2,3)16-11(15)8-6-7-10(13)14/h4-9H2,1-3H3,(H,13,14)
InChIKeyRGJBBLQENKVQEX-UHFFFAOYSA-N
XLogP2.75
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

10-(5-butyldodecan-5-yloxy)-10-oxodecanoic acid
CID 53447036
(4-amino-2-methylbutan-2-yl) hexanoate
CID 175123219
6-(8-hexylhexadecan-8-yloxy)-6-oxohexanoic acid
CID 150932569
acetamide;butane;5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 177324913
2-methyloctan-2-yl 3-hydroxypropanoate
CID 134395948
10,10-di(hexanoyloxy)octadecanoic acid
CID 167505982
CID 173393841
CID 173393841
4-(5-hydroxy-2,5-dimethylhexan-2-yl)oxy-4-oxobutanoic acid
CID 87141703
6-(1,1-dibutoxybutoxy)-6-oxohexanoic acid
CID 175168509
dodecanoic acid;methyl hexadecanoate
CID 172688235
4-methylheptan-4-yl pentanoate
CID 170214074
decanoic acid;methyl hexanoate
CID 160741081

Frequently Asked Questions

What is the IUPAC name of 5-(2-methylhexan-2-yloxy)-5-oxopentanoic acid?
The IUPAC name of 5-(2-methylhexan-2-yloxy)-5-oxopentanoic acid (CID 174159851) is 5-(2-methylhexan-2-yloxy)-5-oxopentanoic acid.
What is the SMILES notation for 5-(2-methylhexan-2-yloxy)-5-oxopentanoic acid?
The canonical SMILES for 5-(2-methylhexan-2-yloxy)-5-oxopentanoic acid is CCCCC(C)(C)OC(=O)CCCC(=O)O.
What is the InChIKey of 5-(2-methylhexan-2-yloxy)-5-oxopentanoic acid?
The InChIKey is RGJBBLQENKVQEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-4-5-9-12(2,3)16-11(15)8-6-7-10(13)14/h4-9H2,1-3H3,(H,13,14).
What are the key properties of 5-(2-methylhexan-2-yloxy)-5-oxopentanoic acid?
5-(2-methylhexan-2-yloxy)-5-oxopentanoic acid has a molecular weight of 230.30 g/mol, XLogP of 2.75, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylhexan-2-yloxy)-5-oxopentanoic acid is sourced from PubChem (CID 174159851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).