2-methyl-5-propan-2-yloxyhept-6-en-3-one

C11H20O2 — CID 170925700

IUPAC2-methyl-5-propan-2-yloxyhept-6-en-3-one
SMILESC=CC(CC(=O)C(C)C)OC(C)C
InChIInChI=1S/C11H20O2/c1-6-10(13-9(4)5)7-11(12)8(2)3/h6,8-10H,1,7H2,2-5H3
InChIKeyUDUHKAMULLAIOJ-UHFFFAOYSA-N
MW184.28 g/mol
LogP2.58
Rot. Bonds6

About 2-methyl-5-propan-2-yloxyhept-6-en-3-one

2-methyl-5-propan-2-yloxyhept-6-en-3-one (PubChem CID 170925700) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is 2-methyl-5-propan-2-yloxyhept-6-en-3-one.

Molecular Properties

Compound Name2-methyl-5-propan-2-yloxyhept-6-en-3-one
PubChem CID170925700
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name2-methyl-5-propan-2-yloxyhept-6-en-3-one
SMILESC=CC(CC(=O)C(C)C)OC(C)C
InChIInChI=1S/C11H20O2/c1-6-10(13-9(4)5)7-11(12)8(2)3/h6,8-10H,1,7H2,2-5H3
InChIKeyUDUHKAMULLAIOJ-UHFFFAOYSA-N
XLogP2.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5,5-Difluoro-6-(2-methylpropoxy)oct-7-en-4-one
CID 19992601
(2-Methyl-3-methylidenenon-8-en-4-yl) 3-oxobutanoate
CID 12098517
(3R,4R)-4-ethoxy-3-(2-methylpropyl)hex-5-en-2-one
CID 89382333
2-Methyl-1-(3-methylpent-1-en-3-yloxy)pentan-3-one
CID 90990711
5-Oxohex-1-en-3-yl 2,3-dimethylbutanoate
CID 91552974
2-Methyl-1-(2-methyl-3-oxohex-5-enoxy)hex-5-en-3-one
CID 140688067
4-(Prop-2-enoxymethyl)hexan-3-one
CID 144167161
5-Methoxy-9-methyldec-6-en-3-one
CID 173120923
Prop-2-enyl 2-propanoylpent-4-enoate
CID 177923686
1-[(3R,6S)-6-(2-oxopropyl)-3,6-dihydro-2H-pyran-3-yl]propan-2-one
CID 10997927
(4R)-4-[(1S)-2-methylidenecyclopropyl]-4-prop-2-enoxybutan-2-one
CID 11105959
methyl (2R,3R)-3-acetyloxy-2-propylpent-4-enoate
CID 11171902

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-propan-2-yloxyhept-6-en-3-one?
The IUPAC name of 2-methyl-5-propan-2-yloxyhept-6-en-3-one (CID 170925700) is 2-methyl-5-propan-2-yloxyhept-6-en-3-one.
What is the SMILES notation for 2-methyl-5-propan-2-yloxyhept-6-en-3-one?
The canonical SMILES for 2-methyl-5-propan-2-yloxyhept-6-en-3-one is C=CC(CC(=O)C(C)C)OC(C)C.
What is the InChIKey of 2-methyl-5-propan-2-yloxyhept-6-en-3-one?
The InChIKey is UDUHKAMULLAIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2/c1-6-10(13-9(4)5)7-11(12)8(2)3/h6,8-10H,1,7H2,2-5H3.
What are the key properties of 2-methyl-5-propan-2-yloxyhept-6-en-3-one?
2-methyl-5-propan-2-yloxyhept-6-en-3-one has a molecular weight of 184.28 g/mol, XLogP of 2.58, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-propan-2-yloxyhept-6-en-3-one is sourced from PubChem (CID 170925700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).