methane;6-methylidenecyclohexa-2,4-dien-1-one;2-methylpropane

C12H20O — CID 157497539

IUPACmethane;6-methylidenecyclohexa-2,4-dien-1-one;2-methylpropane
SMILESC.C=C1C=CC=CC1=O.CC(C)C
InChIInChI=1S/C7H6O.C4H10.CH4/c1-6-4-2-3-5-7(6)8;1-4(2)3;/h2-5H,1H2;4H,1-3H3;1H4
InChIKeyBXZXUNDHWUBWOT-UHFFFAOYSA-N
MW180.29 g/mol
LogP3.54
Rot. Bonds

About methane;6-methylidenecyclohexa-2,4-dien-1-one;2-methylpropane

methane;6-methylidenecyclohexa-2,4-dien-1-one;2-methylpropane (PubChem CID 157497539) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is methane;6-methylidenecyclohexa-2,4-dien-1-one;2-methylpropane.

Molecular Properties

Compound Namemethane;6-methylidenecyclohexa-2,4-dien-1-one;2-methylpropane
PubChem CID157497539
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Namemethane;6-methylidenecyclohexa-2,4-dien-1-one;2-methylpropane
SMILESC.C=C1C=CC=CC1=O.CC(C)C
InChIInChI=1S/C7H6O.C4H10.CH4/c1-6-4-2-3-5-7(6)8;1-4(2)3;/h2-5H,1H2;4H,1-3H3;1H4
InChIKeyBXZXUNDHWUBWOT-UHFFFAOYSA-N
XLogP3.54
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze methane;6-methylidenecyclohexa-2,4-dien-1-one;2-methylpropane 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

cyclohexa-3,5-diene-1,2-dione;iron
CID 67784673
5-methyl-6-methylidenecyclohexa-2,4-dien-1-one
CID 13265824
cobalt;bis(6-[(propan-2-ylamino)methylidene]cyclohexa-2,4-dien-1-one)
CID 6811336
CID 101340469
CID 101340469
6-methylidenecyclohexa-2,4-diene-1-selone
CID 14249672
5-tert-butyl-6-methylidenecyclohexa-2,4-dien-1-one
CID 59831176
formaldehyde;2-methylpropane
CID 157396277
(5Z,7Z)-4-methylidene-3-(2-methylpropyl)thiocine
CID 174022072
cyclohexa-3,5-diene-1,2-dione;piperazine
CID 174374612
cyclohexa-3,5-diene-1,2-dione;perchloric acid
CID 162153120
cyclohexa-3,5-diene-1,2-dione;hexan-3-amine
CID 175120215
bis((6Z)-6-[(butan-2-ylamino)methylidene]cyclohexa-2,4-dien-1-one);copper
CID 5475135

Frequently Asked Questions

What is the IUPAC name of methane;6-methylidenecyclohexa-2,4-dien-1-one;2-methylpropane?
The IUPAC name of methane;6-methylidenecyclohexa-2,4-dien-1-one;2-methylpropane (CID 157497539) is methane;6-methylidenecyclohexa-2,4-dien-1-one;2-methylpropane.
What is the SMILES notation for methane;6-methylidenecyclohexa-2,4-dien-1-one;2-methylpropane?
The canonical SMILES for methane;6-methylidenecyclohexa-2,4-dien-1-one;2-methylpropane is C.C=C1C=CC=CC1=O.CC(C)C.
What is the InChIKey of methane;6-methylidenecyclohexa-2,4-dien-1-one;2-methylpropane?
The InChIKey is BXZXUNDHWUBWOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O.C4H10.CH4/c1-6-4-2-3-5-7(6)8;1-4(2)3;/h2-5H,1H2;4H,1-3H3;1H4.
What are the key properties of methane;6-methylidenecyclohexa-2,4-dien-1-one;2-methylpropane?
methane;6-methylidenecyclohexa-2,4-dien-1-one;2-methylpropane has a molecular weight of 180.29 g/mol, XLogP of 3.54, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for methane;6-methylidenecyclohexa-2,4-dien-1-one;2-methylpropane is sourced from PubChem (CID 157497539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).