1-aminohexan-3-one;carbon dioxide

C7H13NO3 — CID 158553440

IUPAC1-aminohexan-3-one;carbon dioxide
SMILESCCCC(=O)CCN.O=C=O
InChIInChI=1S/C6H13NO.CO2/c1-2-3-6(8)4-5-7;2-1-3/h2-5,7H2,1H3;
InChIKeyHPZNKMLYNVSXPQ-UHFFFAOYSA-N
MW159.18 g/mol
LogP0.12
Rot. Bonds4

About 1-aminohexan-3-one;carbon dioxide

1-aminohexan-3-one;carbon dioxide (PubChem CID 158553440) has the molecular formula C7H13NO3 and a molecular weight of 159.18 g/mol. Its IUPAC name is 1-aminohexan-3-one;carbon dioxide.

Molecular Properties

Compound Name1-aminohexan-3-one;carbon dioxide
PubChem CID158553440
Molecular FormulaC7H13NO3
Molecular Weight159.18 g/mol
Exact Mass159.09
IUPAC Name1-aminohexan-3-one;carbon dioxide
SMILESCCCC(=O)CCN.O=C=O
InChIInChI=1S/C6H13NO.CO2/c1-2-3-6(8)4-5-7;2-1-3/h2-5,7H2,1H3;
InChIKeyHPZNKMLYNVSXPQ-UHFFFAOYSA-N
XLogP0.12
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.18
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

8-aminooctan-4-one
CID 25202394
9-amino-7-methylnonan-4-one
CID 116581538
tridecane-4,10-dione
CID 158766358
methanamine;nonan-4-one
CID 174439685
methanol;octan-4-one
CID 174820687
tridecane-4,9-dione
CID 166698782
CID 153300959
CID 153300959
3-aminopropanoyl butanoate
CID 175598137
octadecan-4-one
CID 551672
icosane-4,15-dione
CID 123287171
1-hydroxyundecane-3,8-dione
CID 134266398
4-oxoheptanethioyl chloride
CID 54463767

Frequently Asked Questions

What is the IUPAC name of 1-aminohexan-3-one;carbon dioxide?
The IUPAC name of 1-aminohexan-3-one;carbon dioxide (CID 158553440) is 1-aminohexan-3-one;carbon dioxide.
What is the SMILES notation for 1-aminohexan-3-one;carbon dioxide?
The canonical SMILES for 1-aminohexan-3-one;carbon dioxide is CCCC(=O)CCN.O=C=O.
What is the InChIKey of 1-aminohexan-3-one;carbon dioxide?
The InChIKey is HPZNKMLYNVSXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO.CO2/c1-2-3-6(8)4-5-7;2-1-3/h2-5,7H2,1H3;.
What are the key properties of 1-aminohexan-3-one;carbon dioxide?
1-aminohexan-3-one;carbon dioxide has a molecular weight of 159.18 g/mol, XLogP of 0.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminohexan-3-one;carbon dioxide is sourced from PubChem (CID 158553440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).