(3R)-4-ethyl-3-(2-hydroxyethyl)-4,5-dimethylheptanoic acid

C13H26O3 — CID 129183104

IUPAC(3R)-4-ethyl-3-(2-hydroxyethyl)-4,5-dimethylheptanoic acid
SMILESCCC(C)C(C)(CC)[C@H](CCO)CC(=O)O
InChIInChI=1S/C13H26O3/c1-5-10(3)13(4,6-2)11(7-8-14)9-12(15)16/h10-11,14H,5-9H2,1-4H3,(H,15,16)/t10?,11-,13?/m1/s1
InChIKeyUKUGFIIACBAAFU-QWKFWESOSA-N
MW230.35 g/mol
LogP2.92
Rot. Bonds8

About (3R)-4-ethyl-3-(2-hydroxyethyl)-4,5-dimethylheptanoic acid

(3R)-4-ethyl-3-(2-hydroxyethyl)-4,5-dimethylheptanoic acid (PubChem CID 129183104) has the molecular formula C13H26O3 and a molecular weight of 230.35 g/mol. Its IUPAC name is (3R)-4-ethyl-3-(2-hydroxyethyl)-4,5-dimethylheptanoic acid.

Molecular Properties

Compound Name(3R)-4-ethyl-3-(2-hydroxyethyl)-4,5-dimethylheptanoic acid
PubChem CID129183104
Molecular FormulaC13H26O3
Molecular Weight230.35 g/mol
Exact Mass230.19
IUPAC Name(3R)-4-ethyl-3-(2-hydroxyethyl)-4,5-dimethylheptanoic acid
SMILESCCC(C)C(C)(CC)[C@H](CCO)CC(=O)O
InChIInChI=1S/C13H26O3/c1-5-10(3)13(4,6-2)11(7-8-14)9-12(15)16/h10-11,14H,5-9H2,1-4H3,(H,15,16)/t10?,11-,13?/m1/s1
InChIKeyUKUGFIIACBAAFU-QWKFWESOSA-N
XLogP2.92
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3,4-diethyl-4,5-dimethylheptane
CID 57491367
3-(1-aminoethyl)-3,4-dimethylhexanoic acid
CID 66096869
magnesium;hydride;2,2,3-trimethylpentanoic acid
CID 175225022
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;2,2-dimethylbutane;3-methylbutan-1-ol;2-methylpropane
CID 165141264
3-[2-hydroxyethyl(methyl)amino]pentanoic acid
CID 112708683
potassium;sodium;2-butan-2-yl-2-methylpropanedioic acid;hydride
CID 174967495
6-(2-hydroxyethyl)-7,7-dimethyloctanoic acid
CID 174764133
(2S,3R)-2-amino-2-hydroxy-3-methylpentanoic acid
CID 91314303
(2S)-2-amino-2-hydroxy-3-methylpentanoic acid
CID 143658078
3-amino-3,4-dimethylhexanamide
CID 165482291
4,4-dimethyl-3-(2-oxoethyl)pentanoic acid
CID 174460032
3-[methyl(3-methylbutyl)amino]pentanoic acid
CID 63074034

Frequently Asked Questions

What is the IUPAC name of (3R)-4-ethyl-3-(2-hydroxyethyl)-4,5-dimethylheptanoic acid?
The IUPAC name of (3R)-4-ethyl-3-(2-hydroxyethyl)-4,5-dimethylheptanoic acid (CID 129183104) is (3R)-4-ethyl-3-(2-hydroxyethyl)-4,5-dimethylheptanoic acid.
What is the SMILES notation for (3R)-4-ethyl-3-(2-hydroxyethyl)-4,5-dimethylheptanoic acid?
The canonical SMILES for (3R)-4-ethyl-3-(2-hydroxyethyl)-4,5-dimethylheptanoic acid is CCC(C)C(C)(CC)[C@H](CCO)CC(=O)O.
What is the InChIKey of (3R)-4-ethyl-3-(2-hydroxyethyl)-4,5-dimethylheptanoic acid?
The InChIKey is UKUGFIIACBAAFU-QWKFWESOSA-N. The full InChI is InChI=1S/C13H26O3/c1-5-10(3)13(4,6-2)11(7-8-14)9-12(15)16/h10-11,14H,5-9H2,1-4H3,(H,15,16)/t10?,11-,13?/m1/s1.
What are the key properties of (3R)-4-ethyl-3-(2-hydroxyethyl)-4,5-dimethylheptanoic acid?
(3R)-4-ethyl-3-(2-hydroxyethyl)-4,5-dimethylheptanoic acid has a molecular weight of 230.35 g/mol, XLogP of 2.92, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-ethyl-3-(2-hydroxyethyl)-4,5-dimethylheptanoic acid is sourced from PubChem (CID 129183104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).