butane;ethane;(E)-2-ethenyl-1-(7-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)pent-2-en-1-one

C23H40O — CID 145271867

IUPACbutane;ethane;(E)-2-ethenyl-1-(7-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)pent-2-en-1-one
SMILESC=C/C(=C\CC)C(=O)C1=CC2C(C)C2C=C1.CC.CC.CCCC
InChIInChI=1S/C15H18O.C4H10.2C2H6/c1-4-6-11(5-2)15(16)12-7-8-13-10(3)14(13)9-12;1-3-4-2;2*1-2/h5-10,13-14H,2,4H2,1,3H3;3-4H2,1-2H3;2*1-2H3/b11-6+;;;
InChIKeyXNSRCTXZTLNNKM-RZWKJUAESA-N
MW332.57 g/mol
LogP7.32
Rot. Bonds5

About butane;ethane;(E)-2-ethenyl-1-(7-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)pent-2-en-1-one

butane;ethane;(E)-2-ethenyl-1-(7-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)pent-2-en-1-one (PubChem CID 145271867) has the molecular formula C23H40O and a molecular weight of 332.57 g/mol. Its IUPAC name is butane;ethane;(E)-2-ethenyl-1-(7-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)pent-2-en-1-one.

Molecular Properties

Compound Namebutane;ethane;(E)-2-ethenyl-1-(7-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)pent-2-en-1-one
PubChem CID145271867
Molecular FormulaC23H40O
Molecular Weight332.57 g/mol
Exact Mass332.31
IUPAC Namebutane;ethane;(E)-2-ethenyl-1-(7-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)pent-2-en-1-one
SMILESC=C/C(=C\CC)C(=O)C1=CC2C(C)C2C=C1.CC.CC.CCCC
InChIInChI=1S/C15H18O.C4H10.2C2H6/c1-4-6-11(5-2)15(16)12-7-8-13-10(3)14(13)9-12;1-3-4-2;2*1-2/h5-10,13-14H,2,4H2,1,3H3;3-4H2,1-2H3;2*1-2H3/b11-6+;;;
InChIKeyXNSRCTXZTLNNKM-RZWKJUAESA-N
XLogP7.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.57
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-ethenyl-N-ethylpent-2-enamide
CID 156641185
ethane;methyl (E)-2-ethenylpent-2-enoate
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CID 143240518
N-[(2E,4Z,6E)-6-(1H-azirin-2-yl)-4-[(E)-1-ethenylbut-1-enyl]octa-2,4,6-trien-2-yl]-2-(dipropylamino)acetamide;ethane
CID 142584042
butane;(2E,4Z)-4-ethenyl-3-methylsulfanylhepta-2,4-diene
CID 145365968
(4Z)-4-ethenyl-3-propan-2-ylidenehepta-1,4-diene
CID 145153838
1-[6-[1-(4-ethylcyclohexyl)ethyl]-4a,5,6,7,8,8a-hexahydronaphthalen-2-yl]prop-2-en-1-one
CID 89276881
5,6-dimethylbicyclo[2.2.1]hept-2-ene;ethane;prop-2-enoic acid;ruthenium
CID 162006532
3-penta-1,3-dien-3-ylhexa-1,3-dien-1-one
CID 141087599
4-prop-2-enoylcyclohexa-1,5-diene-1-carbonyl chloride
CID 163747982
3-propylidenecyclohexa-1,5-diene-1,4-dicarboxylic acid
CID 66617318
3-ethenyl-2-ethoxyhexa-1,3-diene
CID 123543199

Frequently Asked Questions

What is the IUPAC name of butane;ethane;(E)-2-ethenyl-1-(7-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)pent-2-en-1-one?
The IUPAC name of butane;ethane;(E)-2-ethenyl-1-(7-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)pent-2-en-1-one (CID 145271867) is butane;ethane;(E)-2-ethenyl-1-(7-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)pent-2-en-1-one.
What is the SMILES notation for butane;ethane;(E)-2-ethenyl-1-(7-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)pent-2-en-1-one?
The canonical SMILES for butane;ethane;(E)-2-ethenyl-1-(7-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)pent-2-en-1-one is C=C/C(=C\CC)C(=O)C1=CC2C(C)C2C=C1.CC.CC.CCCC.
What is the InChIKey of butane;ethane;(E)-2-ethenyl-1-(7-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)pent-2-en-1-one?
The InChIKey is XNSRCTXZTLNNKM-RZWKJUAESA-N. The full InChI is InChI=1S/C15H18O.C4H10.2C2H6/c1-4-6-11(5-2)15(16)12-7-8-13-10(3)14(13)9-12;1-3-4-2;2*1-2/h5-10,13-14H,2,4H2,1,3H3;3-4H2,1-2H3;2*1-2H3/b11-6+;;;.
What are the key properties of butane;ethane;(E)-2-ethenyl-1-(7-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)pent-2-en-1-one?
butane;ethane;(E)-2-ethenyl-1-(7-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)pent-2-en-1-one has a molecular weight of 332.57 g/mol, XLogP of 7.32, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butane;ethane;(E)-2-ethenyl-1-(7-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)pent-2-en-1-one is sourced from PubChem (CID 145271867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).