1-methyl-2-(3-methylheptan-2-yl)azocan-3-one

C16H31NO — CID 58732193

IUPAC1-methyl-2-(3-methylheptan-2-yl)azocan-3-one
SMILESCCCCC(C)C(C)C1C(=O)CCCCCN1C
InChIInChI=1S/C16H31NO/c1-5-6-10-13(2)14(3)16-15(18)11-8-7-9-12-17(16)4/h13-14,16H,5-12H2,1-4H3
InChIKeyDSKIQMYQRNCRJQ-UHFFFAOYSA-N
MW253.43 g/mol
LogP3.89
Rot. Bonds5

About 1-methyl-2-(3-methylheptan-2-yl)azocan-3-one

1-methyl-2-(3-methylheptan-2-yl)azocan-3-one (PubChem CID 58732193) has the molecular formula C16H31NO and a molecular weight of 253.43 g/mol. Its IUPAC name is 1-methyl-2-(3-methylheptan-2-yl)azocan-3-one.

Molecular Properties

Compound Name1-methyl-2-(3-methylheptan-2-yl)azocan-3-one
PubChem CID58732193
Molecular FormulaC16H31NO
Molecular Weight253.43 g/mol
Exact Mass253.24
IUPAC Name1-methyl-2-(3-methylheptan-2-yl)azocan-3-one
SMILESCCCCC(C)C(C)C1C(=O)CCCCCN1C
InChIInChI=1S/C16H31NO/c1-5-6-10-13(2)14(3)16-15(18)11-8-7-9-12-17(16)4/h13-14,16H,5-12H2,1-4H3
InChIKeyDSKIQMYQRNCRJQ-UHFFFAOYSA-N
XLogP3.89
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.43
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(3-methylheptan-2-yl)azocan-3-one?
The IUPAC name of 1-methyl-2-(3-methylheptan-2-yl)azocan-3-one (CID 58732193) is 1-methyl-2-(3-methylheptan-2-yl)azocan-3-one.
What is the SMILES notation for 1-methyl-2-(3-methylheptan-2-yl)azocan-3-one?
The canonical SMILES for 1-methyl-2-(3-methylheptan-2-yl)azocan-3-one is CCCCC(C)C(C)C1C(=O)CCCCCN1C.
What is the InChIKey of 1-methyl-2-(3-methylheptan-2-yl)azocan-3-one?
The InChIKey is DSKIQMYQRNCRJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO/c1-5-6-10-13(2)14(3)16-15(18)11-8-7-9-12-17(16)4/h13-14,16H,5-12H2,1-4H3.
What are the key properties of 1-methyl-2-(3-methylheptan-2-yl)azocan-3-one?
1-methyl-2-(3-methylheptan-2-yl)azocan-3-one has a molecular weight of 253.43 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(3-methylheptan-2-yl)azocan-3-one is sourced from PubChem (CID 58732193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).