(3S,4S)-4-(C,N-dimethylcarbonimidoyl)-6-methyl-3-propylheptan-2-one

C14H27NO — CID 144957592

IUPAC(3S,4S)-4-(C,N-dimethylcarbonimidoyl)-6-methyl-3-propylheptan-2-one
SMILESCCC[C@H](C(C)=O)[C@H](CC(C)C)/C(C)=N/C
InChIInChI=1S/C14H27NO/c1-7-8-13(12(5)16)14(9-10(2)3)11(4)15-6/h10,13-14H,7-9H2,1-6H3/b15-11+/t13-,14-/m1/s1
InChIKeyHXISEHLGKBADEH-XPPKJQKXSA-N
MW225.38 g/mol
LogP3.74
Rot. Bonds7

About (3S,4S)-4-(C,N-dimethylcarbonimidoyl)-6-methyl-3-propylheptan-2-one

(3S,4S)-4-(C,N-dimethylcarbonimidoyl)-6-methyl-3-propylheptan-2-one (PubChem CID 144957592) has the molecular formula C14H27NO and a molecular weight of 225.38 g/mol. Its IUPAC name is (3S,4S)-4-(C,N-dimethylcarbonimidoyl)-6-methyl-3-propylheptan-2-one.

Molecular Properties

Compound Name(3S,4S)-4-(C,N-dimethylcarbonimidoyl)-6-methyl-3-propylheptan-2-one
PubChem CID144957592
Molecular FormulaC14H27NO
Molecular Weight225.38 g/mol
Exact Mass225.21
IUPAC Name(3S,4S)-4-(C,N-dimethylcarbonimidoyl)-6-methyl-3-propylheptan-2-one
SMILESCCC[C@H](C(C)=O)[C@H](CC(C)C)/C(C)=N/C
InChIInChI=1S/C14H27NO/c1-7-8-13(12(5)16)14(9-10(2)3)11(4)15-6/h10,13-14H,7-9H2,1-6H3/b15-11+/t13-,14-/m1/s1
InChIKeyHXISEHLGKBADEH-XPPKJQKXSA-N
XLogP3.74
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.38
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(C,N-dimethylcarbonimidoyl)-6-methyl-3-propylheptan-2-one?
The IUPAC name of (3S,4S)-4-(C,N-dimethylcarbonimidoyl)-6-methyl-3-propylheptan-2-one (CID 144957592) is (3S,4S)-4-(C,N-dimethylcarbonimidoyl)-6-methyl-3-propylheptan-2-one.
What is the SMILES notation for (3S,4S)-4-(C,N-dimethylcarbonimidoyl)-6-methyl-3-propylheptan-2-one?
The canonical SMILES for (3S,4S)-4-(C,N-dimethylcarbonimidoyl)-6-methyl-3-propylheptan-2-one is CCC[C@H](C(C)=O)[C@H](CC(C)C)/C(C)=N/C.
What is the InChIKey of (3S,4S)-4-(C,N-dimethylcarbonimidoyl)-6-methyl-3-propylheptan-2-one?
The InChIKey is HXISEHLGKBADEH-XPPKJQKXSA-N. The full InChI is InChI=1S/C14H27NO/c1-7-8-13(12(5)16)14(9-10(2)3)11(4)15-6/h10,13-14H,7-9H2,1-6H3/b15-11+/t13-,14-/m1/s1.
What are the key properties of (3S,4S)-4-(C,N-dimethylcarbonimidoyl)-6-methyl-3-propylheptan-2-one?
(3S,4S)-4-(C,N-dimethylcarbonimidoyl)-6-methyl-3-propylheptan-2-one has a molecular weight of 225.38 g/mol, XLogP of 3.74, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(C,N-dimethylcarbonimidoyl)-6-methyl-3-propylheptan-2-one is sourced from PubChem (CID 144957592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).