3,3,8-trimethyl-4-methylidene-5-(propylamino)decan-2-one

C17H33NO — CID 90740375

IUPAC3,3,8-trimethyl-4-methylidene-5-(propylamino)decan-2-one
SMILESC=C(C(CCC(C)CC)NCCC)C(C)(C)C(C)=O
InChIInChI=1S/C17H33NO/c1-8-12-18-16(11-10-13(3)9-2)14(4)17(6,7)15(5)19/h13,16,18H,4,8-12H2,1-3,5-7H3
InChIKeyGEBSDENKTRXVGA-UHFFFAOYSA-N
MW267.46 g/mol
LogP4.35
Rot. Bonds10

About 3,3,8-trimethyl-4-methylidene-5-(propylamino)decan-2-one

3,3,8-trimethyl-4-methylidene-5-(propylamino)decan-2-one (PubChem CID 90740375) has the molecular formula C17H33NO and a molecular weight of 267.46 g/mol. Its IUPAC name is 3,3,8-trimethyl-4-methylidene-5-(propylamino)decan-2-one.

Molecular Properties

Compound Name3,3,8-trimethyl-4-methylidene-5-(propylamino)decan-2-one
PubChem CID90740375
Molecular FormulaC17H33NO
Molecular Weight267.46 g/mol
Exact Mass267.26
IUPAC Name3,3,8-trimethyl-4-methylidene-5-(propylamino)decan-2-one
SMILESC=C(C(CCC(C)CC)NCCC)C(C)(C)C(C)=O
InChIInChI=1S/C17H33NO/c1-8-12-18-16(11-10-13(3)9-2)14(4)17(6,7)15(5)19/h13,16,18H,4,8-12H2,1-3,5-7H3
InChIKeyGEBSDENKTRXVGA-UHFFFAOYSA-N
XLogP4.35
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.46
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3,8-trimethyl-4-methylidene-5-(propylamino)decan-2-one?
The IUPAC name of 3,3,8-trimethyl-4-methylidene-5-(propylamino)decan-2-one (CID 90740375) is 3,3,8-trimethyl-4-methylidene-5-(propylamino)decan-2-one.
What is the SMILES notation for 3,3,8-trimethyl-4-methylidene-5-(propylamino)decan-2-one?
The canonical SMILES for 3,3,8-trimethyl-4-methylidene-5-(propylamino)decan-2-one is C=C(C(CCC(C)CC)NCCC)C(C)(C)C(C)=O.
What is the InChIKey of 3,3,8-trimethyl-4-methylidene-5-(propylamino)decan-2-one?
The InChIKey is GEBSDENKTRXVGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33NO/c1-8-12-18-16(11-10-13(3)9-2)14(4)17(6,7)15(5)19/h13,16,18H,4,8-12H2,1-3,5-7H3.
What are the key properties of 3,3,8-trimethyl-4-methylidene-5-(propylamino)decan-2-one?
3,3,8-trimethyl-4-methylidene-5-(propylamino)decan-2-one has a molecular weight of 267.46 g/mol, XLogP of 4.35, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,8-trimethyl-4-methylidene-5-(propylamino)decan-2-one is sourced from PubChem (CID 90740375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).