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

C11H18O3 — CID 132608047

IUPACmethyl (E,6S)-2,6-dimethyl-8-oxooct-2-enoate
SMILESCOC(=O)/C(C)=C/CC[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/b10-6+/t9-/m0/s1
InChIKeyCVXNZMGDZSQVGP-CMWXKVOJSA-N
MW198.26 g/mol
LogP2.11
Rot. Bonds6

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

methyl (E,6S)-2,6-dimethyl-8-oxooct-2-enoate (PubChem CID 132608047) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is methyl (E,6S)-2,6-dimethyl-8-oxooct-2-enoate.

Molecular Properties

Compound Namemethyl (E,6S)-2,6-dimethyl-8-oxooct-2-enoate
PubChem CID132608047
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Namemethyl (E,6S)-2,6-dimethyl-8-oxooct-2-enoate
SMILESCOC(=O)/C(C)=C/CC[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/b10-6+/t9-/m0/s1
InChIKeyCVXNZMGDZSQVGP-CMWXKVOJSA-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'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E,6S)-2,6-dimethyl-8-oxooct-2-enoate?
The IUPAC name of methyl (E,6S)-2,6-dimethyl-8-oxooct-2-enoate (CID 132608047) is methyl (E,6S)-2,6-dimethyl-8-oxooct-2-enoate.
What is the SMILES notation for methyl (E,6S)-2,6-dimethyl-8-oxooct-2-enoate?
The canonical SMILES for methyl (E,6S)-2,6-dimethyl-8-oxooct-2-enoate is COC(=O)/C(C)=C/CC[C@H](C)CC=O.
What is the InChIKey of methyl (E,6S)-2,6-dimethyl-8-oxooct-2-enoate?
The InChIKey is CVXNZMGDZSQVGP-CMWXKVOJSA-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/b10-6+/t9-/m0/s1.
What are the key properties of methyl (E,6S)-2,6-dimethyl-8-oxooct-2-enoate?
methyl (E,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 (E,6S)-2,6-dimethyl-8-oxooct-2-enoate is sourced from PubChem (CID 132608047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).