3-ethyl-3-(2-methylpropoxycarbonyl)pentanoic acid

C12H22O4 — CID 87559414

IUPAC3-ethyl-3-(2-methylpropoxycarbonyl)pentanoic acid
SMILESCCC(CC)(CC(=O)O)C(=O)OCC(C)C
InChIInChI=1S/C12H22O4/c1-5-12(6-2,7-10(13)14)11(15)16-8-9(3)4/h9H,5-8H2,1-4H3,(H,13,14)
InChIKeyASNNFGKSBDZTQR-UHFFFAOYSA-N
MW230.30 g/mol
LogP2.47
Rot. Bonds7

About 3-ethyl-3-(2-methylpropoxycarbonyl)pentanoic acid

3-ethyl-3-(2-methylpropoxycarbonyl)pentanoic acid (PubChem CID 87559414) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is 3-ethyl-3-(2-methylpropoxycarbonyl)pentanoic acid.

Molecular Properties

Compound Name3-ethyl-3-(2-methylpropoxycarbonyl)pentanoic acid
PubChem CID87559414
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Name3-ethyl-3-(2-methylpropoxycarbonyl)pentanoic acid
SMILESCCC(CC)(CC(=O)O)C(=O)OCC(C)C
InChIInChI=1S/C12H22O4/c1-5-12(6-2,7-10(13)14)11(15)16-8-9(3)4/h9H,5-8H2,1-4H3,(H,13,14)
InChIKeyASNNFGKSBDZTQR-UHFFFAOYSA-N
XLogP2.47
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
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

2-methylpropyl 2,2-diethylbutanoate
CID 139972882
5-methyl-3-(2-methylpropoxycarbonyl)-3-(2-methylpropyl)hexanoic acid
CID 89052204
3-ethyl-3-(1,1,1-trifluoropropan-2-yloxycarbonyl)pentanoic acid
CID 54020408
bis(2-methylpropyl) 2,2-bis(3-methylbutyl)butanedioate
CID 175175541
bis(2-methylpropyl) 2,3-diethoxy-2,3-dimethylbutanedioate
CID 139989397
bis(2-methylpropyl) 2-ethyl-2-phenylpropanedioate
CID 118088367
3-butan-2-yloxycarbonyl-5-methyl-3-(2-methylpropyl)hexanoic acid
CID 89052253
2-methylpropyl 2-(ethylamino)-2-methylpropanoate
CID 62821579
bis(2-methylpropyl) 2,2,3-trimethylbutanedioate
CID 22639843
bis(2-methylpropyl) 2-ethyl-3,3-bis(2-methylpropyl)-2-tetradecylbutanedioate;2-methyl-2-propan-2-ylbutanedioic acid
CID 175571671
1-O-(2-methylpropyl) 3-O-(1,1,1-trifluoropropan-2-yl) 2,2-diethylpropanedioate
CID 91693655
2-methylpropyl 2,2-dimethylheptanoate
CID 58096950

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3-(2-methylpropoxycarbonyl)pentanoic acid?
The IUPAC name of 3-ethyl-3-(2-methylpropoxycarbonyl)pentanoic acid (CID 87559414) is 3-ethyl-3-(2-methylpropoxycarbonyl)pentanoic acid.
What is the SMILES notation for 3-ethyl-3-(2-methylpropoxycarbonyl)pentanoic acid?
The canonical SMILES for 3-ethyl-3-(2-methylpropoxycarbonyl)pentanoic acid is CCC(CC)(CC(=O)O)C(=O)OCC(C)C.
What is the InChIKey of 3-ethyl-3-(2-methylpropoxycarbonyl)pentanoic acid?
The InChIKey is ASNNFGKSBDZTQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-5-12(6-2,7-10(13)14)11(15)16-8-9(3)4/h9H,5-8H2,1-4H3,(H,13,14).
What are the key properties of 3-ethyl-3-(2-methylpropoxycarbonyl)pentanoic acid?
3-ethyl-3-(2-methylpropoxycarbonyl)pentanoic acid has a molecular weight of 230.30 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3-(2-methylpropoxycarbonyl)pentanoic acid is sourced from PubChem (CID 87559414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).