11-methyl-10-oxododecanal;N,N,4-trimethylpent-2-yn-1-amine

C21H39NO2 — CID 170584255

IUPAC11-methyl-10-oxododecanal;N,N,4-trimethylpent-2-yn-1-amine
SMILESCC(C)C#CCN(C)C.CC(C)C(=O)CCCCCCCCC=O
InChIInChI=1S/C13H24O2.C8H15N/c1-12(2)13(15)10-8-6-4-3-5-7-9-11-14;1-8(2)6-5-7-9(3)4/h11-12H,3-10H2,1-2H3;8H,7H2,1-4H3
InChIKeyBNRFQLFRZFRJGQ-UHFFFAOYSA-N
MW337.55 g/mol
LogP4.74
Rot. Bonds11

About 11-methyl-10-oxododecanal;N,N,4-trimethylpent-2-yn-1-amine

11-methyl-10-oxododecanal;N,N,4-trimethylpent-2-yn-1-amine (PubChem CID 170584255) has the molecular formula C21H39NO2 and a molecular weight of 337.55 g/mol. Its IUPAC name is 11-methyl-10-oxododecanal;N,N,4-trimethylpent-2-yn-1-amine.

Molecular Properties

Compound Name11-methyl-10-oxododecanal;N,N,4-trimethylpent-2-yn-1-amine
PubChem CID170584255
Molecular FormulaC21H39NO2
Molecular Weight337.55 g/mol
Exact Mass337.30
IUPAC Name11-methyl-10-oxododecanal;N,N,4-trimethylpent-2-yn-1-amine
SMILESCC(C)C#CCN(C)C.CC(C)C(=O)CCCCCCCCC=O
InChIInChI=1S/C13H24O2.C8H15N/c1-12(2)13(15)10-8-6-4-3-5-7-9-11-14;1-8(2)6-5-7-9(3)4/h11-12H,3-10H2,1-2H3;8H,7H2,1-4H3
InChIKeyBNRFQLFRZFRJGQ-UHFFFAOYSA-N
XLogP4.74
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.55
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methane;N-(10-methyl-9-oxoundecyl)formamide
CID 176664599
N,N-diethyl-10-oxodecanamide
CID 130369072
N,2-dimethyl-N-(7-methyl-6-oxooctyl)-4-oxobutanamide
CID 146665726
8-hydroxy-6-oxononanal
CID 91579516
(E)-2-methyldodec-8-en-3-one
CID 176585053
11-methyl-N-(3-methyl-2-oxobutyl)-10-oxododecanamide
CID 138660324
2-methyl-8-[(3-methyl-2-oxobutyl)amino]octan-3-one
CID 176576809
9-methyl-8-oxodecanamide
CID 168891746
14-methylpentadecane-2,13-dione
CID 88544438
2-methylhexadecan-3-one
CID 58030381
N-formyl-3-methyl-N-(7-methyl-6-oxooctyl)butanamide
CID 146358733
N,2-dimethyl-N-(9-methyl-8-oxodecyl)propanamide
CID 176576878

Frequently Asked Questions

What is the IUPAC name of 11-methyl-10-oxododecanal;N,N,4-trimethylpent-2-yn-1-amine?
The IUPAC name of 11-methyl-10-oxododecanal;N,N,4-trimethylpent-2-yn-1-amine (CID 170584255) is 11-methyl-10-oxododecanal;N,N,4-trimethylpent-2-yn-1-amine.
What is the SMILES notation for 11-methyl-10-oxododecanal;N,N,4-trimethylpent-2-yn-1-amine?
The canonical SMILES for 11-methyl-10-oxododecanal;N,N,4-trimethylpent-2-yn-1-amine is CC(C)C#CCN(C)C.CC(C)C(=O)CCCCCCCCC=O.
What is the InChIKey of 11-methyl-10-oxododecanal;N,N,4-trimethylpent-2-yn-1-amine?
The InChIKey is BNRFQLFRZFRJGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2.C8H15N/c1-12(2)13(15)10-8-6-4-3-5-7-9-11-14;1-8(2)6-5-7-9(3)4/h11-12H,3-10H2,1-2H3;8H,7H2,1-4H3.
What are the key properties of 11-methyl-10-oxododecanal;N,N,4-trimethylpent-2-yn-1-amine?
11-methyl-10-oxododecanal;N,N,4-trimethylpent-2-yn-1-amine has a molecular weight of 337.55 g/mol, XLogP of 4.74, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-10-oxododecanal;N,N,4-trimethylpent-2-yn-1-amine is sourced from PubChem (CID 170584255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).