(6R)-16-decyl-1-(dimethylamino)-6-ethylhexacosan-7-one

C40H81NO — CID 88890446

IUPAC(6R)-16-decyl-1-(dimethylamino)-6-ethylhexacosan-7-one
SMILESCCCCCCCCCCC(CCCCCCCCCC)CCCCCCCCC(=O)[C@H](CC)CCCCCN(C)C
InChIInChI=1S/C40H81NO/c1-6-9-11-13-15-17-21-26-32-38(33-27-22-18-16-14-12-10-7-2)34-28-23-19-20-24-30-36-40(42)39(8-3)35-29-25-31-37-41(4)5/h38-39H,6-37H2,1-5H3/t39-/m1/s1
InChIKeyXZUNSWQSGNJBCQ-LDLOPFEMSA-N
MW592.09 g/mol
LogP13.50
Rot. Bonds35

About (6R)-16-decyl-1-(dimethylamino)-6-ethylhexacosan-7-one

(6R)-16-decyl-1-(dimethylamino)-6-ethylhexacosan-7-one (PubChem CID 88890446) has the molecular formula C40H81NO and a molecular weight of 592.09 g/mol. Its IUPAC name is (6R)-16-decyl-1-(dimethylamino)-6-ethylhexacosan-7-one.

Molecular Properties

Compound Name(6R)-16-decyl-1-(dimethylamino)-6-ethylhexacosan-7-one
PubChem CID88890446
Molecular FormulaC40H81NO
Molecular Weight592.09 g/mol
Exact Mass591.63
IUPAC Name(6R)-16-decyl-1-(dimethylamino)-6-ethylhexacosan-7-one
SMILESCCCCCCCCCCC(CCCCCCCCCC)CCCCCCCCC(=O)[C@H](CC)CCCCCN(C)C
InChIInChI=1S/C40H81NO/c1-6-9-11-13-15-17-21-26-32-38(33-27-22-18-16-14-12-10-7-2)34-28-23-19-20-24-30-36-40(42)39(8-3)35-29-25-31-37-41(4)5/h38-39H,6-37H2,1-5H3/t39-/m1/s1
InChIKeyXZUNSWQSGNJBCQ-LDLOPFEMSA-N
XLogP13.50
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds35
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.09
LogP ≤ 513.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (6R)-16-decyl-1-(dimethylamino)-6-ethylhexacosan-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(dimethylamino)-11-hexylheptadecan-6-one
CID 170053331
5-ethylpentadecan-6-one
CID 114966402
bis(4-pentylnonyl) 11-[6-(dimethylamino)hexyl]henicosanedioate
CID 167633857
5-ethylundecan-4-one
CID 11687075
N,N-dimethyl-4-pentyldecan-1-amine
CID 154963901
1-O-(4-butylnonyl) 17-O-(4-pentylnonyl) 9-[4-(dimethylamino)butyl]heptadecanedioate
CID 170101276
2-[3-(dimethylamino)propyl]tetradecanoic acid
CID 174886479
12-hexyl-2-(2-octyldodecyl)-13-oxotriacontanoic acid
CID 87788902
15-(dimethylamino)-3-methylpentadecan-4-one
CID 143840613
5-dodecyl-N,N-dimethyl-9,15-dimethylidene-12-propylpentacosan-1-amine
CID 166716171
2-butyloctyl 10-[3-(dimethylamino)propyl-(2-ethylheptanoyl)amino]octadecanoate
CID 146431090
bis(2-butyloctyl) 10-[3-(dimethylamino)propyl-(2-ethylheptanoyl)amino]icosanedioate
CID 146431089

Frequently Asked Questions

What is the IUPAC name of (6R)-16-decyl-1-(dimethylamino)-6-ethylhexacosan-7-one?
The IUPAC name of (6R)-16-decyl-1-(dimethylamino)-6-ethylhexacosan-7-one (CID 88890446) is (6R)-16-decyl-1-(dimethylamino)-6-ethylhexacosan-7-one.
What is the SMILES notation for (6R)-16-decyl-1-(dimethylamino)-6-ethylhexacosan-7-one?
The canonical SMILES for (6R)-16-decyl-1-(dimethylamino)-6-ethylhexacosan-7-one is CCCCCCCCCCC(CCCCCCCCCC)CCCCCCCCC(=O)[C@H](CC)CCCCCN(C)C.
What is the InChIKey of (6R)-16-decyl-1-(dimethylamino)-6-ethylhexacosan-7-one?
The InChIKey is XZUNSWQSGNJBCQ-LDLOPFEMSA-N. The full InChI is InChI=1S/C40H81NO/c1-6-9-11-13-15-17-21-26-32-38(33-27-22-18-16-14-12-10-7-2)34-28-23-19-20-24-30-36-40(42)39(8-3)35-29-25-31-37-41(4)5/h38-39H,6-37H2,1-5H3/t39-/m1/s1.
What are the key properties of (6R)-16-decyl-1-(dimethylamino)-6-ethylhexacosan-7-one?
(6R)-16-decyl-1-(dimethylamino)-6-ethylhexacosan-7-one has a molecular weight of 592.09 g/mol, XLogP of 13.50, 35 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-16-decyl-1-(dimethylamino)-6-ethylhexacosan-7-one is sourced from PubChem (CID 88890446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).