4-(2-hydroxyethoxycarbonyl)-2-methylhexanoic acid

C10H18O5 — CID 176620602

IUPAC4-(2-hydroxyethoxycarbonyl)-2-methylhexanoic acid
SMILESCCC(CC(C)C(=O)O)C(=O)OCCO
InChIInChI=1S/C10H18O5/c1-3-8(6-7(2)9(12)13)10(14)15-5-4-11/h7-8,11H,3-6H2,1-2H3,(H,12,13)
InChIKeyMMDXSKFUZWLUDN-UHFFFAOYSA-N
MW218.25 g/mol
LogP0.66
Rot. Bonds7

About 4-(2-hydroxyethoxycarbonyl)-2-methylhexanoic acid

4-(2-hydroxyethoxycarbonyl)-2-methylhexanoic acid (PubChem CID 176620602) has the molecular formula C10H18O5 and a molecular weight of 218.25 g/mol. Its IUPAC name is 4-(2-hydroxyethoxycarbonyl)-2-methylhexanoic acid.

Molecular Properties

Compound Name4-(2-hydroxyethoxycarbonyl)-2-methylhexanoic acid
PubChem CID176620602
Molecular FormulaC10H18O5
Molecular Weight218.25 g/mol
Exact Mass218.12
IUPAC Name4-(2-hydroxyethoxycarbonyl)-2-methylhexanoic acid
SMILESCCC(CC(C)C(=O)O)C(=O)OCCO
InChIInChI=1S/C10H18O5/c1-3-8(6-7(2)9(12)13)10(14)15-5-4-11/h7-8,11H,3-6H2,1-2H3,(H,12,13)
InChIKeyMMDXSKFUZWLUDN-UHFFFAOYSA-N
XLogP0.66
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-O-(2-hydroxyethyl) 5-O-methyl 2-ethyl-4-methylpentanedioate
CID 22892400
2-[4,6-dicarboxy-2-ethyl-9-(2-hydroxyethoxy)-8-methyl-9-oxononanoyl]oxyethyl-trimethylphosphanium
CID 121284816
2-[4-carboxy-2-ethyl-7-(2-hydroxyethoxy)-6-methyl-7-oxoheptanoyl]oxyethyl-trimethylphosphanium
CID 121284810
4-(2-hydroxypropoxycarbonyl)-2-methylhexanoic acid
CID 91349360
2-hydroxyethyl 6-amino-2-ethyl-5-methyl-6-oxohexanoate
CID 22892686
4-carbamoyl-2-methylhexanoic acid
CID 20783257
1-methylhenhectane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99-pentacontacarboxylic acid
CID 123247671
4,6-dicarbamoyl-2-methyloctanoic acid
CID 89382059
pentakis(2-methoxyethyl) 1-methylundecane-1,3,5,7,9-pentacarboxylate
CID 166057614
dibutyl 2-ethyl-4-methylpentanedioate
CID 146956959
2-hydroxyethyl 2-ethylhexanoate
CID 10397600
2-hydroxyethyl 2,4-dimethylpentanoate
CID 118601483

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxyethoxycarbonyl)-2-methylhexanoic acid?
The IUPAC name of 4-(2-hydroxyethoxycarbonyl)-2-methylhexanoic acid (CID 176620602) is 4-(2-hydroxyethoxycarbonyl)-2-methylhexanoic acid.
What is the SMILES notation for 4-(2-hydroxyethoxycarbonyl)-2-methylhexanoic acid?
The canonical SMILES for 4-(2-hydroxyethoxycarbonyl)-2-methylhexanoic acid is CCC(CC(C)C(=O)O)C(=O)OCCO.
What is the InChIKey of 4-(2-hydroxyethoxycarbonyl)-2-methylhexanoic acid?
The InChIKey is MMDXSKFUZWLUDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O5/c1-3-8(6-7(2)9(12)13)10(14)15-5-4-11/h7-8,11H,3-6H2,1-2H3,(H,12,13).
What are the key properties of 4-(2-hydroxyethoxycarbonyl)-2-methylhexanoic acid?
4-(2-hydroxyethoxycarbonyl)-2-methylhexanoic acid has a molecular weight of 218.25 g/mol, XLogP of 0.66, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxyethoxycarbonyl)-2-methylhexanoic acid is sourced from PubChem (CID 176620602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).