methyl (6S)-2,6-dimethyl-8-oxooct-2-enoate

C11H18O3 — CID 135035892

IUPACmethyl (6S)-2,6-dimethyl-8-oxooct-2-enoate
SMILESCOC(=O)C(C)=CCC[C@H](C)CC=O
InChIInChI=1S/C11H18O3/c1-9(7-8-12)5-4-6-10(2)11(13)14-3/h6,8-9H,4-5,7H2,1-3H3/t9-/m0/s1
InChIKeyCVXNZMGDZSQVGP-VIFPVBQESA-N
MW198.26 g/mol
LogP2.11
Rot. Bonds6

About methyl (6S)-2,6-dimethyl-8-oxooct-2-enoate

methyl (6S)-2,6-dimethyl-8-oxooct-2-enoate (PubChem CID 135035892) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is methyl (6S)-2,6-dimethyl-8-oxooct-2-enoate.

Molecular Properties

Compound Namemethyl (6S)-2,6-dimethyl-8-oxooct-2-enoate
PubChem CID135035892
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Namemethyl (6S)-2,6-dimethyl-8-oxooct-2-enoate
SMILESCOC(=O)C(C)=CCC[C@H](C)CC=O
InChIInChI=1S/C11H18O3/c1-9(7-8-12)5-4-6-10(2)11(13)14-3/h6,8-9H,4-5,7H2,1-3H3/t9-/m0/s1
InChIKeyCVXNZMGDZSQVGP-VIFPVBQESA-N
XLogP2.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (6S)-2,6-dimethyl-8-oxooct-2-enoate 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

ethyl (2E)-5,9-dimethyldeca-2,8-dienoate
CID 11075065
(5S,S)-5-methyl-3-(2-methylbutyl)furan-2(5H)-one
CID 16090237
methyl (1E,4R,7E,11E)-7,11-dimethyl-4-[(2E)-6-methylhepta-2,5-dien-2-yl]cyclotetradeca-1,7,11-triene-1-carboxylate
CID 163026880
8-Oxocitronellal
CID 643130
e-2,6-Dimethyloct-2-enedial
CID 13720090
methyl (2E)-5,9-dimethyldeca-2,8-dienoate
CID 13040629
2,6-Dimethyloct-2-enedial
CID 73186695
(Z)-8-methoxy-3,7-dimethyloct-6-enal
CID 86734392
(E)-(S)-5,9-dimethyl-deca-2,8-dienoic acid ethyl ester
CID 86754652
Methyl (z)-3-propyl-4-oxobut-2-enoate
CID 156500546
Ethyl 3-ethyl-4,7-dimethyl-2,6-octadienoate
CID 94099
Einecs 261-314-3
CID 6436716

Frequently Asked Questions

What is the IUPAC name of methyl (6S)-2,6-dimethyl-8-oxooct-2-enoate?
The IUPAC name of methyl (6S)-2,6-dimethyl-8-oxooct-2-enoate (CID 135035892) is methyl (6S)-2,6-dimethyl-8-oxooct-2-enoate.
What is the SMILES notation for methyl (6S)-2,6-dimethyl-8-oxooct-2-enoate?
The canonical SMILES for methyl (6S)-2,6-dimethyl-8-oxooct-2-enoate is COC(=O)C(C)=CCC[C@H](C)CC=O.
What is the InChIKey of methyl (6S)-2,6-dimethyl-8-oxooct-2-enoate?
The InChIKey is CVXNZMGDZSQVGP-VIFPVBQESA-N. The full InChI is InChI=1S/C11H18O3/c1-9(7-8-12)5-4-6-10(2)11(13)14-3/h6,8-9H,4-5,7H2,1-3H3/t9-/m0/s1.
What are the key properties of methyl (6S)-2,6-dimethyl-8-oxooct-2-enoate?
methyl (6S)-2,6-dimethyl-8-oxooct-2-enoate has a molecular weight of 198.26 g/mol, XLogP of 2.11, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-2,6-dimethyl-8-oxooct-2-enoate is sourced from PubChem (CID 135035892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).