[(4S)-6,6-dimethyl-5-oxohept-1-en-4-yl] acetate

C11H18O3 — CID 134963867

IUPAC[(4S)-6,6-dimethyl-5-oxohept-1-en-4-yl] acetate
SMILESC=CC[C@H](OC(C)=O)C(=O)C(C)(C)C
InChIInChI=1S/C11H18O3/c1-6-7-9(14-8(2)12)10(13)11(3,4)5/h6,9H,1,7H2,2-5H3/t9-/m0/s1
InChIKeyNUNBIJVXRYAQOK-VIFPVBQESA-N
MW198.26 g/mol
LogP2.11
Rot. Bonds4

About [(4S)-6,6-dimethyl-5-oxohept-1-en-4-yl] acetate

[(4S)-6,6-dimethyl-5-oxohept-1-en-4-yl] acetate (PubChem CID 134963867) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is [(4S)-6,6-dimethyl-5-oxohept-1-en-4-yl] acetate.

Molecular Properties

Compound Name[(4S)-6,6-dimethyl-5-oxohept-1-en-4-yl] acetate
PubChem CID134963867
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name[(4S)-6,6-dimethyl-5-oxohept-1-en-4-yl] acetate
SMILESC=CC[C@H](OC(C)=O)C(=O)C(C)(C)C
InChIInChI=1S/C11H18O3/c1-6-7-9(14-8(2)12)10(13)11(3,4)5/h6,9H,1,7H2,2-5H3/t9-/m0/s1
InChIKeyNUNBIJVXRYAQOK-VIFPVBQESA-N
XLogP2.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl (3S)-3,4,4-trimethyl-2-oxohex-5-enoate
CID 12994997
Propan-2-yl 3,4,4-trimethyl-2-oxohex-5-enoate
CID 72951949
Hex-5-en-3-yl 3,3-dimethylbutanoate
CID 13429789
(4-Methyl-3-oxopent-4-en-2-yl) 2-methylpent-4-enoate
CID 22722394
(1-Iodo-2-oxohexan-3-yl) 3,3-dimethylpent-4-enoate
CID 87556957
2,2-Dimethyl-4-[(2-methylpropan-2-yl)oxy]oct-7-en-3-one
CID 89185632
(2-Methyl-4-oxopentan-3-yl) 2,2-dimethylpent-4-enoate
CID 123553830
5-Methyl-4-(2-methylbut-3-enoxy)hexan-3-one
CID 123694573
(4,4-dimethyl-3-oxopentan-2-yl) (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
CID 140945138
propan-2-yl (3R)-4,4-dimethyl-2-oxo-3-prop-2-enylhex-5-enoate
CID 11230155
propan-2-yl (3R)-3,4,4-trimethyl-2-oxohex-5-enoate
CID 11413205
Propan-2-yl 4,4-dimethyl-2-oxo-3-propan-2-ylhex-5-enoate
CID 101126391

Frequently Asked Questions

What is the IUPAC name of [(4S)-6,6-dimethyl-5-oxohept-1-en-4-yl] acetate?
The IUPAC name of [(4S)-6,6-dimethyl-5-oxohept-1-en-4-yl] acetate (CID 134963867) is [(4S)-6,6-dimethyl-5-oxohept-1-en-4-yl] acetate.
What is the SMILES notation for [(4S)-6,6-dimethyl-5-oxohept-1-en-4-yl] acetate?
The canonical SMILES for [(4S)-6,6-dimethyl-5-oxohept-1-en-4-yl] acetate is C=CC[C@H](OC(C)=O)C(=O)C(C)(C)C.
What is the InChIKey of [(4S)-6,6-dimethyl-5-oxohept-1-en-4-yl] acetate?
The InChIKey is NUNBIJVXRYAQOK-VIFPVBQESA-N. The full InChI is InChI=1S/C11H18O3/c1-6-7-9(14-8(2)12)10(13)11(3,4)5/h6,9H,1,7H2,2-5H3/t9-/m0/s1.
What are the key properties of [(4S)-6,6-dimethyl-5-oxohept-1-en-4-yl] acetate?
[(4S)-6,6-dimethyl-5-oxohept-1-en-4-yl] acetate has a molecular weight of 198.26 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-6,6-dimethyl-5-oxohept-1-en-4-yl] acetate is sourced from PubChem (CID 134963867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).