5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid

C12H22O4 — CID 21222349

IUPAC5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid
SMILESCC(C)CC(CC(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C12H22O4/c1-8(2)6-9(7-10(13)14)11(15)16-12(3,4)5/h8-9H,6-7H2,1-5H3,(H,13,14)
InChIKeyJJKFWWCBQZHDIA-UHFFFAOYSA-N
MW230.30 g/mol
LogP2.47
Rot. Bonds5

About 5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid

5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid (PubChem CID 21222349) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is 5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid.

Molecular Properties

Compound Name5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid
PubChem CID21222349
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Name5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid
SMILESCC(C)CC(CC(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C12H22O4/c1-8(2)6-9(7-10(13)14)11(15)16-12(3,4)5/h8-9H,6-7H2,1-5H3,(H,13,14)
InChIKeyJJKFWWCBQZHDIA-UHFFFAOYSA-N
XLogP2.47
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-(hydroxymethyl)-4-methylpentanoate
CID 86048935
3-[(2-methylpropan-2-yl)oxycarbonyl]undecanoic acid
CID 15500493
(3S)-3-(cyclopropylmethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 90086761
2-[(2-methylpropan-2-yl)oxycarbonyl]butanedioic acid
CID 54139200
(3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 2761526
(2S)-3-amino-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid
CID 87751195
tert-butyl carbamate;2,4-dimethylpentane
CID 177025582
(3S)-22-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonyl]-5,22-dioxodocosanoic acid
CID 158336226
(2S,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid
CID 10634159
(2R)-4-amino-6-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]heptanoic acid
CID 71433229
8-O-benzyl 1-O-tert-butyl (2R)-2-(2-methylpropyl)-4-oxooctanedioate
CID 159950148
(3R,4R)-3-hydroxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
CID 12759308

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid?
The IUPAC name of 5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid (CID 21222349) is 5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid.
What is the SMILES notation for 5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid?
The canonical SMILES for 5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid is CC(C)CC(CC(=O)O)C(=O)OC(C)(C)C.
What is the InChIKey of 5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid?
The InChIKey is JJKFWWCBQZHDIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-8(2)6-9(7-10(13)14)11(15)16-12(3,4)5/h8-9H,6-7H2,1-5H3,(H,13,14).
What are the key properties of 5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid?
5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid has a molecular weight of 230.30 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid is sourced from PubChem (CID 21222349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).