4-aminoheptan-3-one;ethane

C9H21NO — CID 143359235

IUPAC4-aminoheptan-3-one;ethane
SMILESCC.CCCC(N)C(=O)CC
InChIInChI=1S/C7H15NO.C2H6/c1-3-5-6(8)7(9)4-2;1-2/h6H,3-5,8H2,1-2H3;1-2H3
InChIKeyIYYNYMHOVBSBLX-UHFFFAOYSA-N
MW159.27 g/mol
LogP2.12
Rot. Bonds4

About 4-aminoheptan-3-one;ethane

4-aminoheptan-3-one;ethane (PubChem CID 143359235) has the molecular formula C9H21NO and a molecular weight of 159.27 g/mol. Its IUPAC name is 4-aminoheptan-3-one;ethane.

Molecular Properties

Compound Name4-aminoheptan-3-one;ethane
PubChem CID143359235
Molecular FormulaC9H21NO
Molecular Weight159.27 g/mol
Exact Mass159.16
IUPAC Name4-aminoheptan-3-one;ethane
SMILESCC.CCCC(N)C(=O)CC
InChIInChI=1S/C7H15NO.C2H6/c1-3-5-6(8)7(9)4-2;1-2/h6H,3-5,8H2,1-2H3;1-2H3
InChIKeyIYYNYMHOVBSBLX-UHFFFAOYSA-N
XLogP2.12
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.27
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-amino(311C)pentanoic acid
CID 55291456
(2R)-2-(15N)azanyl(313C)pentanoic acid
CID 157463358
(2S)-1,2-diaminopentan-3-one
CID 88560983
(2R)-2-amino-1-hydroxypentan-3-one
CID 146364996
4-amino-6-(ethylamino)hexan-3-one
CID 163948999
6-amino-3-methylnonan-5-one
CID 116554552
(2S)-2-amino-1-sulfanylpentan-3-one
CID 71474608
2-amino-1-sulfanylpentan-3-one
CID 59888433
2-(3-amino-4-oxohexyl)guanidine
CID 91590692
methyl 2-aminopentanoate
CID 533890
(3R)-3-amino-4-oxohexanamide
CID 139478456
(4R)-4-methylheptan-3-one
CID 12696684

Frequently Asked Questions

What is the IUPAC name of 4-aminoheptan-3-one;ethane?
The IUPAC name of 4-aminoheptan-3-one;ethane (CID 143359235) is 4-aminoheptan-3-one;ethane.
What is the SMILES notation for 4-aminoheptan-3-one;ethane?
The canonical SMILES for 4-aminoheptan-3-one;ethane is CC.CCCC(N)C(=O)CC.
What is the InChIKey of 4-aminoheptan-3-one;ethane?
The InChIKey is IYYNYMHOVBSBLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO.C2H6/c1-3-5-6(8)7(9)4-2;1-2/h6H,3-5,8H2,1-2H3;1-2H3.
What are the key properties of 4-aminoheptan-3-one;ethane?
4-aminoheptan-3-one;ethane has a molecular weight of 159.27 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminoheptan-3-one;ethane is sourced from PubChem (CID 143359235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).