ethane;methane;(E)-pent-3-en-2-one

C11H28O — CID 157296022

IUPACethane;methane;(E)-pent-3-en-2-one
SMILESC.C.C/C=C/C(C)=O.CC.CC
InChIInChI=1S/C5H8O.2C2H6.2CH4/c1-3-4-5(2)6;2*1-2;;/h3-4H,1-2H3;2*1-2H3;2*1H4/b4-3+;;;;
InChIKeyBBIVGGUWZYBUEV-PLJHVDPMSA-N
MW176.34 g/mol
LogP4.48
Rot. Bonds1

About ethane;methane;(E)-pent-3-en-2-one

ethane;methane;(E)-pent-3-en-2-one (PubChem CID 157296022) has the molecular formula C11H28O and a molecular weight of 176.34 g/mol. Its IUPAC name is ethane;methane;(E)-pent-3-en-2-one.

Molecular Properties

Compound Nameethane;methane;(E)-pent-3-en-2-one
PubChem CID157296022
Molecular FormulaC11H28O
Molecular Weight176.34 g/mol
Exact Mass176.21
IUPAC Nameethane;methane;(E)-pent-3-en-2-one
SMILESC.C.C/C=C/C(C)=O.CC.CC
InChIInChI=1S/C5H8O.2C2H6.2CH4/c1-3-4-5(2)6;2*1-2;;/h3-4H,1-2H3;2*1-2H3;2*1H4/b4-3+;;;;
InChIKeyBBIVGGUWZYBUEV-PLJHVDPMSA-N
XLogP4.48
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.34
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

pent-3-en-2-one
CID 12248
butan-2-one;bis((E)-pent-3-en-2-one);propan-2-one
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(E)-hex-3-ene-2,5-dione
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(E)-4-[[(E)-prop-1-enyl]amino]but-3-en-2-one
CID 23404554
(3Z)-hepta-3,5-dien-2-one
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(3Z,5E)-hepta-3,5-dien-2-one
CID 12524557
hepta-2,5-dien-4-one
CID 54179619
ethane;(3E,5E,7E,9Z)-8-hydroxy-5-methylundeca-3,5,7,9-tetraen-2-one
CID 142226796
methane;methoxyethane;(E)-pent-3-en-2-one;pent-2-yne
CID 158267210
(2Z,4Z,6E)-4,5-dimethylocta-2,4,6-triene;ethane
CID 143078832
(Z)-but-2-enamide;(E)-but-2-enamide;methane
CID 163931576

Frequently Asked Questions

What is the IUPAC name of ethane;methane;(E)-pent-3-en-2-one?
The IUPAC name of ethane;methane;(E)-pent-3-en-2-one (CID 157296022) is ethane;methane;(E)-pent-3-en-2-one.
What is the SMILES notation for ethane;methane;(E)-pent-3-en-2-one?
The canonical SMILES for ethane;methane;(E)-pent-3-en-2-one is C.C.C/C=C/C(C)=O.CC.CC.
What is the InChIKey of ethane;methane;(E)-pent-3-en-2-one?
The InChIKey is BBIVGGUWZYBUEV-PLJHVDPMSA-N. The full InChI is InChI=1S/C5H8O.2C2H6.2CH4/c1-3-4-5(2)6;2*1-2;;/h3-4H,1-2H3;2*1-2H3;2*1H4/b4-3+;;;;.
What are the key properties of ethane;methane;(E)-pent-3-en-2-one?
ethane;methane;(E)-pent-3-en-2-one has a molecular weight of 176.34 g/mol, XLogP of 4.48, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methane;(E)-pent-3-en-2-one is sourced from PubChem (CID 157296022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).