Ethyl-2-methoxycarbonylmethyl-2-hydroxy-6-methyl-5-heptenoate

C13H22O5 — CID 20744960

IUPAC1-O-ethyl 4-O-methyl 2-hydroxy-2-(4-methylpent-3-enyl)butanedioate
SMILESCCOC(=O)C(CCC=C(C)C)(CC(=O)OC)O
InChIInChI=1S/C13H22O5/c1-5-18-12(15)13(16,9-11(14)17-4)8-6-7-10(2)3/h7,16H,5-6,8-9H2,1-4H3
InChIKeyNBOWWOOUDLBQFP-UHFFFAOYSA-N
MW258.31 g/mol
LogP1.80
Rot. Bonds9

About Ethyl-2-methoxycarbonylmethyl-2-hydroxy-6-methyl-5-heptenoate

Ethyl-2-methoxycarbonylmethyl-2-hydroxy-6-methyl-5-heptenoate (PubChem CID 20744960) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is 1-O-ethyl 4-O-methyl 2-hydroxy-2-(4-methylpent-3-enyl)butanedioate.

Molecular Properties

Compound NameEthyl-2-methoxycarbonylmethyl-2-hydroxy-6-methyl-5-heptenoate
PubChem CID20744960
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Name1-O-ethyl 4-O-methyl 2-hydroxy-2-(4-methylpent-3-enyl)butanedioate
SMILESCCOC(=O)C(CCC=C(C)C)(CC(=O)OC)O
InChIInChI=1S/C13H22O5/c1-5-18-12(15)13(16,9-11(14)17-4)8-6-7-10(2)3/h7,16H,5-6,8-9H2,1-4H3
InChIKeyNBOWWOOUDLBQFP-UHFFFAOYSA-N
XLogP1.80
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity317

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze Ethyl-2-methoxycarbonylmethyl-2-hydroxy-6-methyl-5-heptenoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl (2R,3S)-2-[(2R)-2,6-dimethylhept-5-enyl]-2,3-dihydroxy-3-methylbutanedioate
CID 163078448
Ethyl 3-hydroxy-3,7-dimethyloct-6-enoate
CID 13113182
2-Oxiranecarboxylic acid, 3-methyl-3-(4-methyl-3-penten-1-yl)-
CID 103399
Leptosphaerone D
CID 170988424
2-Hydroxy-2-(1-hydroxyhex-3-enyl)butanedioic acid
CID 176472531
diethyl (2R,3S)-2-[(E)-hept-2-enyl]-3-hydroxybutanedioate
CID 57333838
methyl (4E)-2-hydroxy-4,7-dimethyl-2-(2-oxopropyl)octa-4,6-dienoate
CID 102057421
Methyl 2-hydroxy-5-methyl-2-(2-oxopropyl)-3-prop-1-en-2-ylhex-4-enoate
CID 102057423
methyl (4Z)-2-hydroxy-4,7-dimethyl-2-(2-oxopropyl)octa-4,6-dienoate
CID 177622348
Butyl 2-hydroxy-2-(4-methyl-2-oxocyclopent-3-en-1-yl)acetate
CID 13174426
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

Frequently Asked Questions

What is the IUPAC name of Ethyl-2-methoxycarbonylmethyl-2-hydroxy-6-methyl-5-heptenoate?
The IUPAC name of Ethyl-2-methoxycarbonylmethyl-2-hydroxy-6-methyl-5-heptenoate (CID 20744960) is 1-O-ethyl 4-O-methyl 2-hydroxy-2-(4-methylpent-3-enyl)butanedioate.
What is the SMILES notation for Ethyl-2-methoxycarbonylmethyl-2-hydroxy-6-methyl-5-heptenoate?
The canonical SMILES for Ethyl-2-methoxycarbonylmethyl-2-hydroxy-6-methyl-5-heptenoate is CCOC(=O)C(CCC=C(C)C)(CC(=O)OC)O.
What is the InChIKey of Ethyl-2-methoxycarbonylmethyl-2-hydroxy-6-methyl-5-heptenoate?
The InChIKey is NBOWWOOUDLBQFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O5/c1-5-18-12(15)13(16,9-11(14)17-4)8-6-7-10(2)3/h7,16H,5-6,8-9H2,1-4H3.
What are the key properties of Ethyl-2-methoxycarbonylmethyl-2-hydroxy-6-methyl-5-heptenoate?
Ethyl-2-methoxycarbonylmethyl-2-hydroxy-6-methyl-5-heptenoate has a molecular weight of 258.31 g/mol, XLogP of 1.80, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl-2-methoxycarbonylmethyl-2-hydroxy-6-methyl-5-heptenoate is sourced from PubChem (CID 20744960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).