(3R,6R)-5-imino-6-methyl-4-methylidene-3-propan-2-ylundecan-2-one

C16H29NO — CID 163985030

IUPAC(3R,6R)-5-imino-6-methyl-4-methylidene-3-propan-2-ylundecan-2-one
SMILES[H]/N=C(/C(=C)[C@H](C(C)=O)C(C)C)[C@H](C)CCCCC
InChIInChI=1S/C16H29NO/c1-7-8-9-10-12(4)16(17)13(5)15(11(2)3)14(6)18/h11-12,15,17H,5,7-10H2,1-4,6H3/b17-16+/t12-,15-/m1/s1
InChIKeyTVNRPPQWVQTYFB-LPBJPJRESA-N
MW251.41 g/mol
LogP4.64
Rot. Bonds9

About (3R,6R)-5-imino-6-methyl-4-methylidene-3-propan-2-ylundecan-2-one

(3R,6R)-5-imino-6-methyl-4-methylidene-3-propan-2-ylundecan-2-one (PubChem CID 163985030) has the molecular formula C16H29NO and a molecular weight of 251.41 g/mol. Its IUPAC name is (3R,6R)-5-imino-6-methyl-4-methylidene-3-propan-2-ylundecan-2-one.

Molecular Properties

Compound Name(3R,6R)-5-imino-6-methyl-4-methylidene-3-propan-2-ylundecan-2-one
PubChem CID163985030
Molecular FormulaC16H29NO
Molecular Weight251.41 g/mol
Exact Mass251.22
IUPAC Name(3R,6R)-5-imino-6-methyl-4-methylidene-3-propan-2-ylundecan-2-one
SMILES[H]/N=C(/C(=C)[C@H](C(C)=O)C(C)C)[C@H](C)CCCCC
InChIInChI=1S/C16H29NO/c1-7-8-9-10-12(4)16(17)13(5)15(11(2)3)14(6)18/h11-12,15,17H,5,7-10H2,1-4,6H3/b17-16+/t12-,15-/m1/s1
InChIKeyTVNRPPQWVQTYFB-LPBJPJRESA-N
XLogP4.64
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.41
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,6R)-5-imino-6-methyl-4-methylidene-3-propan-2-ylundecan-2-one?
The IUPAC name of (3R,6R)-5-imino-6-methyl-4-methylidene-3-propan-2-ylundecan-2-one (CID 163985030) is (3R,6R)-5-imino-6-methyl-4-methylidene-3-propan-2-ylundecan-2-one.
What is the SMILES notation for (3R,6R)-5-imino-6-methyl-4-methylidene-3-propan-2-ylundecan-2-one?
The canonical SMILES for (3R,6R)-5-imino-6-methyl-4-methylidene-3-propan-2-ylundecan-2-one is [H]/N=C(/C(=C)[C@H](C(C)=O)C(C)C)[C@H](C)CCCCC.
What is the InChIKey of (3R,6R)-5-imino-6-methyl-4-methylidene-3-propan-2-ylundecan-2-one?
The InChIKey is TVNRPPQWVQTYFB-LPBJPJRESA-N. The full InChI is InChI=1S/C16H29NO/c1-7-8-9-10-12(4)16(17)13(5)15(11(2)3)14(6)18/h11-12,15,17H,5,7-10H2,1-4,6H3/b17-16+/t12-,15-/m1/s1.
What are the key properties of (3R,6R)-5-imino-6-methyl-4-methylidene-3-propan-2-ylundecan-2-one?
(3R,6R)-5-imino-6-methyl-4-methylidene-3-propan-2-ylundecan-2-one has a molecular weight of 251.41 g/mol, XLogP of 4.64, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-5-imino-6-methyl-4-methylidene-3-propan-2-ylundecan-2-one is sourced from PubChem (CID 163985030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).