(3S)-3-amino-2-methyl-5-methylidenenonan-4-one;hydrochloride

C11H22ClNO — CID 87812199

IUPAC(3S)-3-amino-2-methyl-5-methylidenenonan-4-one;hydrochloride
SMILESC=C(CCCC)C(=O)[C@@H](N)C(C)C.Cl
InChIInChI=1S/C11H21NO.ClH/c1-5-6-7-9(4)11(13)10(12)8(2)3;/h8,10H,4-7,12H2,1-3H3;1H/t10-;/m0./s1
InChIKeyWJQGKXABCPVIBS-PPHPATTJSA-N
MW219.76 g/mol
LogP2.71
Rot. Bonds6

About (3S)-3-amino-2-methyl-5-methylidenenonan-4-one;hydrochloride

(3S)-3-amino-2-methyl-5-methylidenenonan-4-one;hydrochloride (PubChem CID 87812199) has the molecular formula C11H22ClNO and a molecular weight of 219.76 g/mol. Its IUPAC name is (3S)-3-amino-2-methyl-5-methylidenenonan-4-one;hydrochloride.

Molecular Properties

Compound Name(3S)-3-amino-2-methyl-5-methylidenenonan-4-one;hydrochloride
PubChem CID87812199
Molecular FormulaC11H22ClNO
Molecular Weight219.76 g/mol
Exact Mass219.14
IUPAC Name(3S)-3-amino-2-methyl-5-methylidenenonan-4-one;hydrochloride
SMILESC=C(CCCC)C(=O)[C@@H](N)C(C)C.Cl
InChIInChI=1S/C11H21NO.ClH/c1-5-6-7-9(4)11(13)10(12)8(2)3;/h8,10H,4-7,12H2,1-3H3;1H/t10-;/m0./s1
InChIKeyWJQGKXABCPVIBS-PPHPATTJSA-N
XLogP2.71
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.76
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (3S)-3-amino-2-methyl-5-methylidenenonan-4-one;hydrochloride?
The IUPAC name of (3S)-3-amino-2-methyl-5-methylidenenonan-4-one;hydrochloride (CID 87812199) is (3S)-3-amino-2-methyl-5-methylidenenonan-4-one;hydrochloride.
What is the SMILES notation for (3S)-3-amino-2-methyl-5-methylidenenonan-4-one;hydrochloride?
The canonical SMILES for (3S)-3-amino-2-methyl-5-methylidenenonan-4-one;hydrochloride is C=C(CCCC)C(=O)[C@@H](N)C(C)C.Cl.
What is the InChIKey of (3S)-3-amino-2-methyl-5-methylidenenonan-4-one;hydrochloride?
The InChIKey is WJQGKXABCPVIBS-PPHPATTJSA-N. The full InChI is InChI=1S/C11H21NO.ClH/c1-5-6-7-9(4)11(13)10(12)8(2)3;/h8,10H,4-7,12H2,1-3H3;1H/t10-;/m0./s1.
What are the key properties of (3S)-3-amino-2-methyl-5-methylidenenonan-4-one;hydrochloride?
(3S)-3-amino-2-methyl-5-methylidenenonan-4-one;hydrochloride has a molecular weight of 219.76 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-2-methyl-5-methylidenenonan-4-one;hydrochloride is sourced from PubChem (CID 87812199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).