ethane;(2E)-2-ethylidene-5-methylcyclohept-4-en-1-one

C12H20O — CID 145328904

IUPACethane;(2E)-2-ethylidene-5-methylcyclohept-4-en-1-one
SMILESC/C=C1\CC=C(C)CCC1=O.CC
InChIInChI=1S/C10H14O.C2H6/c1-3-9-6-4-8(2)5-7-10(9)11;1-2/h3-4H,5-7H2,1-2H3;1-2H3/b9-3+;
InChIKeyCFHAIODDBAOJOA-JSGFVSQVSA-N
MW180.29 g/mol
LogP3.66
Rot. Bonds

About ethane;(2E)-2-ethylidene-5-methylcyclohept-4-en-1-one

ethane;(2E)-2-ethylidene-5-methylcyclohept-4-en-1-one (PubChem CID 145328904) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is ethane;(2E)-2-ethylidene-5-methylcyclohept-4-en-1-one.

Molecular Properties

Compound Nameethane;(2E)-2-ethylidene-5-methylcyclohept-4-en-1-one
PubChem CID145328904
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Nameethane;(2E)-2-ethylidene-5-methylcyclohept-4-en-1-one
SMILESC/C=C1\CC=C(C)CCC1=O.CC
InChIInChI=1S/C10H14O.C2H6/c1-3-9-6-4-8(2)5-7-10(9)11;1-2/h3-4H,5-7H2,1-2H3;1-2H3/b9-3+;
InChIKeyCFHAIODDBAOJOA-JSGFVSQVSA-N
XLogP3.66
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 ≤ 53.66
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

4-ethylidene-2,3-dihydronaphthalen-1-one
CID 123395937
ethane;1-methylcyclobutene
CID 91484029
(5Z)-5-ethylidene-1-methylcycloheptene
CID 6433644
5-ethylidene-1-methylcyclopentene
CID 123192916
1-(4-methylcyclohex-3-en-1-ylidene)propan-2-one
CID 71429694
(1Z,5Z)-1,6-dimethylcycloocta-1,5-diene
CID 5365761
(3Z)-3-ethylideneoxan-4-one
CID 164643553
2,5-dimethylcyclohept-4-en-1-one
CID 11815431
(4Z)-4-ethylidene-3-methylcyclohex-2-en-1-one
CID 131345602
1,4-dimethylcyclohexa-1,4-diene
CID 4589179
(2E,6Z)-2,6-dimethylcyclodeca-2,6-dien-1-one
CID 131886364
(5Z)-5-methyl-2,3,4,7-tetrahydrooxocin-8-one
CID 101003541

Frequently Asked Questions

What is the IUPAC name of ethane;(2E)-2-ethylidene-5-methylcyclohept-4-en-1-one?
The IUPAC name of ethane;(2E)-2-ethylidene-5-methylcyclohept-4-en-1-one (CID 145328904) is ethane;(2E)-2-ethylidene-5-methylcyclohept-4-en-1-one.
What is the SMILES notation for ethane;(2E)-2-ethylidene-5-methylcyclohept-4-en-1-one?
The canonical SMILES for ethane;(2E)-2-ethylidene-5-methylcyclohept-4-en-1-one is C/C=C1\CC=C(C)CCC1=O.CC.
What is the InChIKey of ethane;(2E)-2-ethylidene-5-methylcyclohept-4-en-1-one?
The InChIKey is CFHAIODDBAOJOA-JSGFVSQVSA-N. The full InChI is InChI=1S/C10H14O.C2H6/c1-3-9-6-4-8(2)5-7-10(9)11;1-2/h3-4H,5-7H2,1-2H3;1-2H3/b9-3+;.
What are the key properties of ethane;(2E)-2-ethylidene-5-methylcyclohept-4-en-1-one?
ethane;(2E)-2-ethylidene-5-methylcyclohept-4-en-1-one has a molecular weight of 180.29 g/mol, XLogP of 3.66, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2E)-2-ethylidene-5-methylcyclohept-4-en-1-one is sourced from PubChem (CID 145328904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).