2-[2-(2,2-dimethylpropoxy)-2-oxoethyl]-2-hydroxy-6-methylhept-5-enoic acid

C15H26O5 — CID 22607873

IUPAC2-[2-(2,2-dimethylpropoxy)-2-oxoethyl]-2-hydroxy-6-methylhept-5-enoic acid
SMILESCC(C)=CCCC(O)(CC(=O)OCC(C)(C)C)C(=O)O
InChIInChI=1S/C15H26O5/c1-11(2)7-6-8-15(19,13(17)18)9-12(16)20-10-14(3,4)5/h7,19H,6,8-10H2,1-5H3,(H,17,18)
InChIKeyQIQNWZZIBCRGJT-UHFFFAOYSA-N
MW286.37 g/mol
LogP2.53
Rot. Bonds7

About 2-[2-(2,2-dimethylpropoxy)-2-oxoethyl]-2-hydroxy-6-methylhept-5-enoic acid

2-[2-(2,2-dimethylpropoxy)-2-oxoethyl]-2-hydroxy-6-methylhept-5-enoic acid (PubChem CID 22607873) has the molecular formula C15H26O5 and a molecular weight of 286.37 g/mol. Its IUPAC name is 2-[2-(2,2-dimethylpropoxy)-2-oxoethyl]-2-hydroxy-6-methylhept-5-enoic acid.

Molecular Properties

Compound Name2-[2-(2,2-dimethylpropoxy)-2-oxoethyl]-2-hydroxy-6-methylhept-5-enoic acid
PubChem CID22607873
Molecular FormulaC15H26O5
Molecular Weight286.37 g/mol
Exact Mass286.18
IUPAC Name2-[2-(2,2-dimethylpropoxy)-2-oxoethyl]-2-hydroxy-6-methylhept-5-enoic acid
SMILESCC(C)=CCCC(O)(CC(=O)OCC(C)(C)C)C(=O)O
InChIInChI=1S/C15H26O5/c1-11(2)7-6-8-15(19,13(17)18)9-12(16)20-10-14(3,4)5/h7,19H,6,8-10H2,1-5H3,(H,17,18)
InChIKeyQIQNWZZIBCRGJT-UHFFFAOYSA-N
XLogP2.53
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 ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Ethyl 3-hydroxy-3,7-dimethyloct-6-enoate
CID 13113182
2-Oxiranecarboxylic acid, 3-methyl-3-(4-methyl-3-penten-1-yl)-
CID 103399
Ethyl-2-methoxycarbonylmethyl-2-hydroxy-6-methyl-5-heptenoate
CID 20744960
2-Hydroxy-2-(1-hydroxyhex-3-enyl)butanedioic acid
CID 176472531
dipropan-2-yl (2S,3R)-2-hydroxy-3-(2-methylprop-2-enyl)butanedioate
CID 15712423
dipropan-2-yl (2R,3S)-2-hydroxy-3-(2-methylprop-2-enyl)butanedioate
CID 15712424
2-Carboxymethyl-2-hydroxy-6-methyl-5-heptenoic acid
CID 18515721
dipropan-2-yl (2R)-2-hydroxy-2-(2-methylprop-2-enyl)butanedioate
CID 18641724
2-Hydroxy-2-(2-methoxy-2-oxoethyl)-5-methylhex-4-enoic acid
CID 20744924
2-Hydroxy-2-(2-methoxy-2-oxoethyl)-6-methylhept-5-enoic acid
CID 22607871
Butyl 2-(1-hydroxy-4-methyl-2-oxocyclopent-3-en-1-yl)acetate
CID 57026788
2,3-Dihydroxy-2-(2-methoxy-2-oxoethyl)-3-methylhex-5-enoic acid
CID 58100336

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2-dimethylpropoxy)-2-oxoethyl]-2-hydroxy-6-methylhept-5-enoic acid?
The IUPAC name of 2-[2-(2,2-dimethylpropoxy)-2-oxoethyl]-2-hydroxy-6-methylhept-5-enoic acid (CID 22607873) is 2-[2-(2,2-dimethylpropoxy)-2-oxoethyl]-2-hydroxy-6-methylhept-5-enoic acid.
What is the SMILES notation for 2-[2-(2,2-dimethylpropoxy)-2-oxoethyl]-2-hydroxy-6-methylhept-5-enoic acid?
The canonical SMILES for 2-[2-(2,2-dimethylpropoxy)-2-oxoethyl]-2-hydroxy-6-methylhept-5-enoic acid is CC(C)=CCCC(O)(CC(=O)OCC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[2-(2,2-dimethylpropoxy)-2-oxoethyl]-2-hydroxy-6-methylhept-5-enoic acid?
The InChIKey is QIQNWZZIBCRGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O5/c1-11(2)7-6-8-15(19,13(17)18)9-12(16)20-10-14(3,4)5/h7,19H,6,8-10H2,1-5H3,(H,17,18).
What are the key properties of 2-[2-(2,2-dimethylpropoxy)-2-oxoethyl]-2-hydroxy-6-methylhept-5-enoic acid?
2-[2-(2,2-dimethylpropoxy)-2-oxoethyl]-2-hydroxy-6-methylhept-5-enoic acid has a molecular weight of 286.37 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2-dimethylpropoxy)-2-oxoethyl]-2-hydroxy-6-methylhept-5-enoic acid is sourced from PubChem (CID 22607873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).