2-ethoxycarbonyl-2-[(1-hydroxycyclohexyl)methyl]pentanoic acid

C15H26O5 — CID 103974212

IUPAC2-ethoxycarbonyl-2-[(1-hydroxycyclohexyl)methyl]pentanoic acid
SMILESCCCC(CC1(O)CCCCC1)(C(=O)O)C(=O)OCC
InChIInChI=1S/C15H26O5/c1-3-8-15(12(16)17,13(18)20-4-2)11-14(19)9-6-5-7-10-14/h19H,3-11H2,1-2H3,(H,16,17)
InChIKeyQGXKGTPYOAMPSE-UHFFFAOYSA-N
MW286.37 g/mol
LogP2.51
Rot. Bonds7

About 2-ethoxycarbonyl-2-[(1-hydroxycyclohexyl)methyl]pentanoic acid

2-ethoxycarbonyl-2-[(1-hydroxycyclohexyl)methyl]pentanoic acid (PubChem CID 103974212) has the molecular formula C15H26O5 and a molecular weight of 286.37 g/mol. Its IUPAC name is 2-ethoxycarbonyl-2-[(1-hydroxycyclohexyl)methyl]pentanoic acid.

Molecular Properties

Compound Name2-ethoxycarbonyl-2-[(1-hydroxycyclohexyl)methyl]pentanoic acid
PubChem CID103974212
Molecular FormulaC15H26O5
Molecular Weight286.37 g/mol
Exact Mass286.18
IUPAC Name2-ethoxycarbonyl-2-[(1-hydroxycyclohexyl)methyl]pentanoic acid
SMILESCCCC(CC1(O)CCCCC1)(C(=O)O)C(=O)OCC
InChIInChI=1S/C15H26O5/c1-3-8-15(12(16)17,13(18)20-4-2)11-14(19)9-6-5-7-10-14/h19H,3-11H2,1-2H3,(H,16,17)
InChIKeyQGXKGTPYOAMPSE-UHFFFAOYSA-N
XLogP2.51
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(cyclohexylmethyl)-2-ethoxycarbonylpentanoic acid
CID 103974066
2-ethoxycarbonyl-5,5,5-trifluoro-2-propylpentanoic acid
CID 103974106
2-ethoxycarbonyl-6-hydroxy-2-propylhexanoic acid
CID 103974178
2-ethoxycarbonyl-2-propylhex-4-ynoic acid
CID 103974202
2-ethoxycarbonyl-2-[2-[(2-methylpropan-2-yl)oxy]ethyl]pentanoic acid
CID 113360424
2-ethoxycarbonyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoic acid
CID 170992960
2-ethoxycarbonyl-4-methyl-2-propylheptanoic acid
CID 103974176
1-O-ethyl 3-O-propyl 2,2-dipropylpropanedioate
CID 166951365
2-benzyl-2-ethoxycarbonylpentanoic acid
CID 103973697
2-[(1-hydroxycyclopentyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid
CID 114899466
2-[(1-hydroxycyclopentyl)methyl]-2-methylbutanoic acid
CID 79425811
diethyl 2-(3-hydroxypropyl)-2-propylpropanedioate
CID 103972820

Frequently Asked Questions

What is the IUPAC name of 2-ethoxycarbonyl-2-[(1-hydroxycyclohexyl)methyl]pentanoic acid?
The IUPAC name of 2-ethoxycarbonyl-2-[(1-hydroxycyclohexyl)methyl]pentanoic acid (CID 103974212) is 2-ethoxycarbonyl-2-[(1-hydroxycyclohexyl)methyl]pentanoic acid.
What is the SMILES notation for 2-ethoxycarbonyl-2-[(1-hydroxycyclohexyl)methyl]pentanoic acid?
The canonical SMILES for 2-ethoxycarbonyl-2-[(1-hydroxycyclohexyl)methyl]pentanoic acid is CCCC(CC1(O)CCCCC1)(C(=O)O)C(=O)OCC.
What is the InChIKey of 2-ethoxycarbonyl-2-[(1-hydroxycyclohexyl)methyl]pentanoic acid?
The InChIKey is QGXKGTPYOAMPSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O5/c1-3-8-15(12(16)17,13(18)20-4-2)11-14(19)9-6-5-7-10-14/h19H,3-11H2,1-2H3,(H,16,17).
What are the key properties of 2-ethoxycarbonyl-2-[(1-hydroxycyclohexyl)methyl]pentanoic acid?
2-ethoxycarbonyl-2-[(1-hydroxycyclohexyl)methyl]pentanoic acid has a molecular weight of 286.37 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycarbonyl-2-[(1-hydroxycyclohexyl)methyl]pentanoic acid is sourced from PubChem (CID 103974212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).