(3S)-3,7-diaminoheptan-2-one

C7H16N2O — CID 5288718

IUPAC(3S)-3,7-diaminoheptan-2-one
SMILESCC(=O)[C@@H](N)CCCCN
InChIInChI=1S/C7H16N2O/c1-6(10)7(9)4-2-3-5-8/h7H,2-5,8-9H2,1H3/t7-/m0/s1
InChIKeyFADKJNSSIWTVAI-ZETCQYMHSA-N
MW144.22 g/mol
LogP0.03
Rot. Bonds5

About (3S)-3,7-diaminoheptan-2-one

(3S)-3,7-diaminoheptan-2-one (PubChem CID 5288718) has the molecular formula C7H16N2O and a molecular weight of 144.22 g/mol. Its IUPAC name is (3S)-3,7-diaminoheptan-2-one.

Molecular Properties

Compound Name(3S)-3,7-diaminoheptan-2-one
PubChem CID5288718
Molecular FormulaC7H16N2O
Molecular Weight144.22 g/mol
Exact Mass144.13
IUPAC Name(3S)-3,7-diaminoheptan-2-one
SMILESCC(=O)[C@@H](N)CCCCN
InChIInChI=1S/C7H16N2O/c1-6(10)7(9)4-2-3-5-8/h7H,2-5,8-9H2,1H3/t7-/m0/s1
InChIKeyFADKJNSSIWTVAI-ZETCQYMHSA-N
XLogP0.03
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.22
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3,7-diaminoheptan-2-one?
The IUPAC name of (3S)-3,7-diaminoheptan-2-one (CID 5288718) is (3S)-3,7-diaminoheptan-2-one.
What is the SMILES notation for (3S)-3,7-diaminoheptan-2-one?
The canonical SMILES for (3S)-3,7-diaminoheptan-2-one is CC(=O)[C@@H](N)CCCCN.
What is the InChIKey of (3S)-3,7-diaminoheptan-2-one?
The InChIKey is FADKJNSSIWTVAI-ZETCQYMHSA-N. The full InChI is InChI=1S/C7H16N2O/c1-6(10)7(9)4-2-3-5-8/h7H,2-5,8-9H2,1H3/t7-/m0/s1.
What are the key properties of (3S)-3,7-diaminoheptan-2-one?
(3S)-3,7-diaminoheptan-2-one has a molecular weight of 144.22 g/mol, XLogP of 0.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3,7-diaminoheptan-2-one is sourced from PubChem (CID 5288718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).