4-methyl-2-methylidenecyclohept-4-en-1-one

C9H12O — CID 100986645

IUPAC4-methyl-2-methylidenecyclohept-4-en-1-one
SMILESC=C1CC(C)=CCCC1=O
InChIInChI=1S/C9H12O/c1-7-4-3-5-9(10)8(2)6-7/h4H,2-3,5-6H2,1H3
InChIKeyNWKMKIWCTKIOHL-UHFFFAOYSA-N
MW136.19 g/mol
LogP2.24
Rot. Bonds

About 4-methyl-2-methylidenecyclohept-4-en-1-one

4-methyl-2-methylidenecyclohept-4-en-1-one (PubChem CID 100986645) has the molecular formula C9H12O and a molecular weight of 136.19 g/mol. Its IUPAC name is 4-methyl-2-methylidenecyclohept-4-en-1-one.

Molecular Properties

Compound Name4-methyl-2-methylidenecyclohept-4-en-1-one
PubChem CID100986645
Molecular FormulaC9H12O
Molecular Weight136.19 g/mol
Exact Mass136.09
IUPAC Name4-methyl-2-methylidenecyclohept-4-en-1-one
SMILESC=C1CC(C)=CCCC1=O
InChIInChI=1S/C9H12O/c1-7-4-3-5-9(10)8(2)6-7/h4H,2-3,5-6H2,1H3
InChIKeyNWKMKIWCTKIOHL-UHFFFAOYSA-N
XLogP2.24
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.19
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 11120133
(3aR,9E)-3a,10-dimethyl-6-methylidene-1-propan-2-yl-3,4,7,8,11,12-hexahydrocyclopenta[11]annulene-2,5-dione
CID 44567222
(1E,5E)-1,5,9-trimethylcyclododeca-1,5,9-triene
CID 139597866
(3Z,7Z,11E,14S)-3,7,11-trimethyl-14-prop-1-en-2-ylcyclotetradeca-3,7,11-trien-1-one
CID 6443383
(1E,5E)-5-methyl-9-oxocyclonona-1,5-diene-1-carboxylic acid
CID 78426242
(3E,11E)-3,12-dimethylcyclotrideca-3,11-dien-1-one
CID 58612496
1-methylcyclobutene;sulfane
CID 90109296
ethane;1-methylcyclobutene
CID 91484029
(2E,6Z)-2,6-dimethylcyclodeca-2,6-dien-1-one
CID 131886364
2-methylidenecyclopropan-1-one
CID 19064098
(3Z,7E,11Z)-3,7,11-trimethylbicyclo[12.2.2]octadeca-1(16),3,7,11,14(18)-pentaene-15,17-dione
CID 10591064
(2E)-2-[(3Z,7Z)-4,8-dimethyl-10-oxocyclodeca-3,7-dien-1-ylidene]propanal
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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-methylidenecyclohept-4-en-1-one?
The IUPAC name of 4-methyl-2-methylidenecyclohept-4-en-1-one (CID 100986645) is 4-methyl-2-methylidenecyclohept-4-en-1-one.
What is the SMILES notation for 4-methyl-2-methylidenecyclohept-4-en-1-one?
The canonical SMILES for 4-methyl-2-methylidenecyclohept-4-en-1-one is C=C1CC(C)=CCCC1=O.
What is the InChIKey of 4-methyl-2-methylidenecyclohept-4-en-1-one?
The InChIKey is NWKMKIWCTKIOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O/c1-7-4-3-5-9(10)8(2)6-7/h4H,2-3,5-6H2,1H3.
What are the key properties of 4-methyl-2-methylidenecyclohept-4-en-1-one?
4-methyl-2-methylidenecyclohept-4-en-1-one has a molecular weight of 136.19 g/mol, XLogP of 2.24, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-methylidenecyclohept-4-en-1-one is sourced from PubChem (CID 100986645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).