(213C)pent-4-en-2-one

C5H8O — CID 173180315

IUPAC(213C)pent-4-en-2-one
SMILESC=CC[13C](C)=O
InChIInChI=1S/C5H8O/c1-3-4-5(2)6/h3H,1,4H2,2H3/i5+1
InChIKeyPNJWIWWMYCMZRO-HOSYLAQJSA-N
MW85.11 g/mol
LogP1.15
Rot. Bonds2

About (213C)pent-4-en-2-one

(213C)pent-4-en-2-one (PubChem CID 173180315) has the molecular formula C5H8O and a molecular weight of 85.11 g/mol. Its IUPAC name is (213C)pent-4-en-2-one.

Molecular Properties

Compound Name(213C)pent-4-en-2-one
PubChem CID173180315
Molecular FormulaC5H8O
Molecular Weight85.11 g/mol
Exact Mass85.06
IUPAC Name(213C)pent-4-en-2-one
SMILESC=CC[13C](C)=O
InChIInChI=1S/C5H8O/c1-3-4-5(2)6/h3H,1,4H2,2H3/i5+1
InChIKeyPNJWIWWMYCMZRO-HOSYLAQJSA-N
XLogP1.15
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50085.11
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

calcium;hydride;pent-4-en-2-one
CID 174750875
dihydroxy(oxo)silane;pent-4-en-2-one
CID 88814278
butan-2-one;methane;3-oxobutanal;pentane-2,4-dione;pent-4-en-2-one;propan-2-one
CID 158223681
oct-4-ene-2,7-dione
CID 57029717
dec-9-ene-2,7-dione
CID 12569346
(3Z)-4-methylhepta-3,6-dienoic acid
CID 14197243
penta-1,4-dien-2-yl acetate
CID 87522021
(4Z,6Z)-nona-4,6,8-trien-2-one
CID 142221848
N-methylbut-3-enamide
CID 13113546
nona-1,8-diene-4,6-dione
CID 88861984
λ2-plumbane;3-oxobutanal
CID 173391243
chromium;3-oxobutanal
CID 174605228

Frequently Asked Questions

What is the IUPAC name of (213C)pent-4-en-2-one?
The IUPAC name of (213C)pent-4-en-2-one (CID 173180315) is (213C)pent-4-en-2-one.
What is the SMILES notation for (213C)pent-4-en-2-one?
The canonical SMILES for (213C)pent-4-en-2-one is C=CC[13C](C)=O.
What is the InChIKey of (213C)pent-4-en-2-one?
The InChIKey is PNJWIWWMYCMZRO-HOSYLAQJSA-N. The full InChI is InChI=1S/C5H8O/c1-3-4-5(2)6/h3H,1,4H2,2H3/i5+1.
What are the key properties of (213C)pent-4-en-2-one?
(213C)pent-4-en-2-one has a molecular weight of 85.11 g/mol, XLogP of 1.15, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (213C)pent-4-en-2-one is sourced from PubChem (CID 173180315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).