(3R)-3-but-1-en-2-yl-8-imino-7-methylnonan-2-one

C14H25NO — CID 170042436

IUPAC(3R)-3-but-1-en-2-yl-8-imino-7-methylnonan-2-one
SMILES[H]/N=C(\C)C(C)CCC[C@H](C(=C)CC)C(C)=O
InChIInChI=1S/C14H25NO/c1-6-10(2)14(13(5)16)9-7-8-11(3)12(4)15/h11,14-15H,2,6-9H2,1,3-5H3/b15-12+/t11?,14-/m1/s1
InChIKeyRDJWOTVJYJYHET-WYFCDZQXSA-N
MW223.36 g/mol
LogP4.00
Rot. Bonds8

About (3R)-3-but-1-en-2-yl-8-imino-7-methylnonan-2-one

(3R)-3-but-1-en-2-yl-8-imino-7-methylnonan-2-one (PubChem CID 170042436) has the molecular formula C14H25NO and a molecular weight of 223.36 g/mol. Its IUPAC name is (3R)-3-but-1-en-2-yl-8-imino-7-methylnonan-2-one.

Molecular Properties

Compound Name(3R)-3-but-1-en-2-yl-8-imino-7-methylnonan-2-one
PubChem CID170042436
Molecular FormulaC14H25NO
Molecular Weight223.36 g/mol
Exact Mass223.19
IUPAC Name(3R)-3-but-1-en-2-yl-8-imino-7-methylnonan-2-one
SMILES[H]/N=C(\C)C(C)CCC[C@H](C(=C)CC)C(C)=O
InChIInChI=1S/C14H25NO/c1-6-10(2)14(13(5)16)9-7-8-11(3)12(4)15/h11,14-15H,2,6-9H2,1,3-5H3/b15-12+/t11?,14-/m1/s1
InChIKeyRDJWOTVJYJYHET-WYFCDZQXSA-N
XLogP4.00
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.36
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-but-1-en-2-yl-8-imino-7-methylnonan-2-one?
The IUPAC name of (3R)-3-but-1-en-2-yl-8-imino-7-methylnonan-2-one (CID 170042436) is (3R)-3-but-1-en-2-yl-8-imino-7-methylnonan-2-one.
What is the SMILES notation for (3R)-3-but-1-en-2-yl-8-imino-7-methylnonan-2-one?
The canonical SMILES for (3R)-3-but-1-en-2-yl-8-imino-7-methylnonan-2-one is [H]/N=C(\C)C(C)CCC[C@H](C(=C)CC)C(C)=O.
What is the InChIKey of (3R)-3-but-1-en-2-yl-8-imino-7-methylnonan-2-one?
The InChIKey is RDJWOTVJYJYHET-WYFCDZQXSA-N. The full InChI is InChI=1S/C14H25NO/c1-6-10(2)14(13(5)16)9-7-8-11(3)12(4)15/h11,14-15H,2,6-9H2,1,3-5H3/b15-12+/t11?,14-/m1/s1.
What are the key properties of (3R)-3-but-1-en-2-yl-8-imino-7-methylnonan-2-one?
(3R)-3-but-1-en-2-yl-8-imino-7-methylnonan-2-one has a molecular weight of 223.36 g/mol, XLogP of 4.00, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-but-1-en-2-yl-8-imino-7-methylnonan-2-one is sourced from PubChem (CID 170042436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).