1-(cyclopenten-1-yl)ethanone;3-[(dimethylamino)methyl]but-3-en-2-one;ethane

C16H29NO2 — CID 177013012

IUPAC1-(cyclopenten-1-yl)ethanone;3-[(dimethylamino)methyl]but-3-en-2-one;ethane
SMILESC=C(CN(C)C)C(C)=O.CC.CC(=O)C1=CCCC1
InChIInChI=1S/C7H13NO.C7H10O.C2H6/c1-6(7(2)9)5-8(3)4;1-6(8)7-4-2-3-5-7;1-2/h1,5H2,2-4H3;4H,2-3,5H2,1H3;1-2H3
InChIKeyKTGREBHCIXBHJK-UHFFFAOYSA-N
MW267.41 g/mol
LogP3.41
Rot. Bonds4

About 1-(cyclopenten-1-yl)ethanone;3-[(dimethylamino)methyl]but-3-en-2-one;ethane

1-(cyclopenten-1-yl)ethanone;3-[(dimethylamino)methyl]but-3-en-2-one;ethane (PubChem CID 177013012) has the molecular formula C16H29NO2 and a molecular weight of 267.41 g/mol. Its IUPAC name is 1-(cyclopenten-1-yl)ethanone;3-[(dimethylamino)methyl]but-3-en-2-one;ethane.

Molecular Properties

Compound Name1-(cyclopenten-1-yl)ethanone;3-[(dimethylamino)methyl]but-3-en-2-one;ethane
PubChem CID177013012
Molecular FormulaC16H29NO2
Molecular Weight267.41 g/mol
Exact Mass267.22
IUPAC Name1-(cyclopenten-1-yl)ethanone;3-[(dimethylamino)methyl]but-3-en-2-one;ethane
SMILESC=C(CN(C)C)C(C)=O.CC.CC(=O)C1=CCCC1
InChIInChI=1S/C7H13NO.C7H10O.C2H6/c1-6(7(2)9)5-8(3)4;1-6(8)7-4-2-3-5-7;1-2/h1,5H2,2-4H3;4H,2-3,5H2,1H3;1-2H3
InChIKeyKTGREBHCIXBHJK-UHFFFAOYSA-N
XLogP3.41
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.41
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopenten-1-yl)ethanone;3-[(dimethylamino)methyl]but-3-en-2-one;ethane?
The IUPAC name of 1-(cyclopenten-1-yl)ethanone;3-[(dimethylamino)methyl]but-3-en-2-one;ethane (CID 177013012) is 1-(cyclopenten-1-yl)ethanone;3-[(dimethylamino)methyl]but-3-en-2-one;ethane.
What is the SMILES notation for 1-(cyclopenten-1-yl)ethanone;3-[(dimethylamino)methyl]but-3-en-2-one;ethane?
The canonical SMILES for 1-(cyclopenten-1-yl)ethanone;3-[(dimethylamino)methyl]but-3-en-2-one;ethane is C=C(CN(C)C)C(C)=O.CC.CC(=O)C1=CCCC1.
What is the InChIKey of 1-(cyclopenten-1-yl)ethanone;3-[(dimethylamino)methyl]but-3-en-2-one;ethane?
The InChIKey is KTGREBHCIXBHJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO.C7H10O.C2H6/c1-6(7(2)9)5-8(3)4;1-6(8)7-4-2-3-5-7;1-2/h1,5H2,2-4H3;4H,2-3,5H2,1H3;1-2H3.
What are the key properties of 1-(cyclopenten-1-yl)ethanone;3-[(dimethylamino)methyl]but-3-en-2-one;ethane?
1-(cyclopenten-1-yl)ethanone;3-[(dimethylamino)methyl]but-3-en-2-one;ethane has a molecular weight of 267.41 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopenten-1-yl)ethanone;3-[(dimethylamino)methyl]but-3-en-2-one;ethane is sourced from PubChem (CID 177013012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).