2-hydroxy-2-(2-methoxy-2-oxoethyl)-6-methylhept-3-enoic acid

C11H18O5 — CID 141014193

IUPAC2-hydroxy-2-(2-methoxy-2-oxoethyl)-6-methylhept-3-enoic acid
SMILESCOC(=O)CC(O)(C=CCC(C)C)C(=O)O
InChIInChI=1S/C11H18O5/c1-8(2)5-4-6-11(15,10(13)14)7-9(12)16-3/h4,6,8,15H,5,7H2,1-3H3,(H,13,14)
InChIKeySIGZZKFYKBKLQK-UHFFFAOYSA-N
MW230.26 g/mol
LogP0.97
Rot. Bonds6

About 2-hydroxy-2-(2-methoxy-2-oxoethyl)-6-methylhept-3-enoic acid

2-hydroxy-2-(2-methoxy-2-oxoethyl)-6-methylhept-3-enoic acid (PubChem CID 141014193) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is 2-hydroxy-2-(2-methoxy-2-oxoethyl)-6-methylhept-3-enoic acid.

Molecular Properties

Compound Name2-hydroxy-2-(2-methoxy-2-oxoethyl)-6-methylhept-3-enoic acid
PubChem CID141014193
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Name2-hydroxy-2-(2-methoxy-2-oxoethyl)-6-methylhept-3-enoic acid
SMILESCOC(=O)CC(O)(C=CCC(C)C)C(=O)O
InChIInChI=1S/C11H18O5/c1-8(2)5-4-6-11(15,10(13)14)7-9(12)16-3/h4,6,8,15H,5,7H2,1-3H3,(H,13,14)
InChIKeySIGZZKFYKBKLQK-UHFFFAOYSA-N
XLogP0.97
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 50.97
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

1-O-tert-butyl 4-O-methyl 2-hydroxy-2-(4-methylpent-1-enyl)butanedioate
CID 86597609
1-O-butyl 4-O-methyl 2-hydroxy-2-(4-methylpent-1-enyl)butanedioate
CID 150690953
methyl 12-methyltridec-9-enoate
CID 140574334
dimethyl 2-hydroxy-2-propan-2-ylbutanedioate
CID 3016407
(E)-2-methoxy-7-methyloct-4-enoic acid
CID 14570358
dimethyl (2S)-2-hydroxy-2-propan-2-ylbutanedioate
CID 71430128
3-methoxycarbonyl-2-(2-methoxy-2-oxoethyl)-2,4-dimethylpentanedioic acid
CID 91333916
methyl 2-(3-methylbutylideneamino)acetate
CID 87096444
(2R)-2-amino-2-formyl-4-methoxy-4-oxobutanoic acid
CID 57247380
methyl 6-ethyl-3-hydroxy-3,7-dimethyloct-4-enoate
CID 53438801
methyl 3-hydroxy-5-methyl-3-phenylhexanoate
CID 54095217
methyl 3,3,7-trimethyl-5-oxooctanoate
CID 96611955

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-(2-methoxy-2-oxoethyl)-6-methylhept-3-enoic acid?
The IUPAC name of 2-hydroxy-2-(2-methoxy-2-oxoethyl)-6-methylhept-3-enoic acid (CID 141014193) is 2-hydroxy-2-(2-methoxy-2-oxoethyl)-6-methylhept-3-enoic acid.
What is the SMILES notation for 2-hydroxy-2-(2-methoxy-2-oxoethyl)-6-methylhept-3-enoic acid?
The canonical SMILES for 2-hydroxy-2-(2-methoxy-2-oxoethyl)-6-methylhept-3-enoic acid is COC(=O)CC(O)(C=CCC(C)C)C(=O)O.
What is the InChIKey of 2-hydroxy-2-(2-methoxy-2-oxoethyl)-6-methylhept-3-enoic acid?
The InChIKey is SIGZZKFYKBKLQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O5/c1-8(2)5-4-6-11(15,10(13)14)7-9(12)16-3/h4,6,8,15H,5,7H2,1-3H3,(H,13,14).
What are the key properties of 2-hydroxy-2-(2-methoxy-2-oxoethyl)-6-methylhept-3-enoic acid?
2-hydroxy-2-(2-methoxy-2-oxoethyl)-6-methylhept-3-enoic acid has a molecular weight of 230.26 g/mol, XLogP of 0.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-(2-methoxy-2-oxoethyl)-6-methylhept-3-enoic acid is sourced from PubChem (CID 141014193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).