3-methyl-3-[[4-methyl-4-[[3-methyl-3-(methylamino)-2-oxooct-7-enyl]amino]-3-oxonon-8-enyl]amino]undec-10-en-2-one

C32H57N3O3 — CID 139335666

IUPAC3-methyl-3-[[4-methyl-4-[[3-methyl-3-(methylamino)-2-oxooct-7-enyl]amino]-3-oxonon-8-enyl]amino]undec-10-en-2-one
SMILESC=CCCCCCCC(C)(NCCC(=O)C(C)(CCCC=C)NCC(=O)C(C)(CCCC=C)NC)C(C)=O
InChIInChI=1S/C32H57N3O3/c1-9-12-15-16-17-20-22-30(5,27(4)36)34-25-21-28(37)32(7,24-19-14-11-3)35-26-29(38)31(6,33-8)23-18-13-10-2/h9-11,33-35H,1-3,12-26H2,4-8H3
InChIKeyGXZNJMLDEOYGNG-UHFFFAOYSA-N
MW531.83 g/mol
LogP6.02
Rot. Bonds26

About 3-methyl-3-[[4-methyl-4-[[3-methyl-3-(methylamino)-2-oxooct-7-enyl]amino]-3-oxonon-8-enyl]amino]undec-10-en-2-one

3-methyl-3-[[4-methyl-4-[[3-methyl-3-(methylamino)-2-oxooct-7-enyl]amino]-3-oxonon-8-enyl]amino]undec-10-en-2-one (PubChem CID 139335666) has the molecular formula C32H57N3O3 and a molecular weight of 531.83 g/mol. Its IUPAC name is 3-methyl-3-[[4-methyl-4-[[3-methyl-3-(methylamino)-2-oxooct-7-enyl]amino]-3-oxonon-8-enyl]amino]undec-10-en-2-one.

Molecular Properties

Compound Name3-methyl-3-[[4-methyl-4-[[3-methyl-3-(methylamino)-2-oxooct-7-enyl]amino]-3-oxonon-8-enyl]amino]undec-10-en-2-one
PubChem CID139335666
Molecular FormulaC32H57N3O3
Molecular Weight531.83 g/mol
Exact Mass531.44
IUPAC Name3-methyl-3-[[4-methyl-4-[[3-methyl-3-(methylamino)-2-oxooct-7-enyl]amino]-3-oxonon-8-enyl]amino]undec-10-en-2-one
SMILESC=CCCCCCCC(C)(NCCC(=O)C(C)(CCCC=C)NCC(=O)C(C)(CCCC=C)NC)C(C)=O
InChIInChI=1S/C32H57N3O3/c1-9-12-15-16-17-20-22-30(5,27(4)36)34-25-21-28(37)32(7,24-19-14-11-3)35-26-29(38)31(6,33-8)23-18-13-10-2/h9-11,33-35H,1-3,12-26H2,4-8H3
InChIKeyGXZNJMLDEOYGNG-UHFFFAOYSA-N
XLogP6.02
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.83
LogP ≤ 56.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-methyl-3-[[4-methyl-4-[[3-methyl-3-(methylamino)-2-oxooct-7-enyl]amino]-3-oxonon-8-enyl]amino]undec-10-en-2-one with MolForge

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Related Compounds

(2R)-2-methyl-2-(methylamino)dec-9-enoic acid
CID 131871099
(2S)-2-methyl-2-(methylamino)oct-7-enoic acid
CID 163656905
(3S)-3-methyl-3-(methylamino)hept-6-en-2-one
CID 118335529
(3R)-3,8-dimethyl-3-(methylamino)non-7-en-2-one
CID 89053063
[4-[(2S)-2-[[4-methyl-4-(methylamino)-3-oxododec-11-enyl]amino]-3-oxo-5-[[(2S)-3-oxo-1-(4-phosphonooxyphenyl)butan-2-yl]amino]pentyl]phenyl]methylphosphonic acid
CID 139426889
3-(dimethylamino)-3-hex-5-enylnon-8-en-2-one
CID 122674374
1-(methylamino)dec-9-en-3-one
CID 107010832
2-methoxycarbonyl-2-methylnon-8-enoic acid
CID 107010769
2-methyl-2-(methylamino)hex-5-enamide
CID 104655918
2-bromo-2-methyltetradec-13-enoic acid
CID 87350164
2-methyl-2-(4-methylpent-3-enyl)oct-7-enal
CID 11506828
methyl (2S)-2-(dimethylamino)-2-methylnon-8-enoate
CID 58307948

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[[4-methyl-4-[[3-methyl-3-(methylamino)-2-oxooct-7-enyl]amino]-3-oxonon-8-enyl]amino]undec-10-en-2-one?
The IUPAC name of 3-methyl-3-[[4-methyl-4-[[3-methyl-3-(methylamino)-2-oxooct-7-enyl]amino]-3-oxonon-8-enyl]amino]undec-10-en-2-one (CID 139335666) is 3-methyl-3-[[4-methyl-4-[[3-methyl-3-(methylamino)-2-oxooct-7-enyl]amino]-3-oxonon-8-enyl]amino]undec-10-en-2-one.
What is the SMILES notation for 3-methyl-3-[[4-methyl-4-[[3-methyl-3-(methylamino)-2-oxooct-7-enyl]amino]-3-oxonon-8-enyl]amino]undec-10-en-2-one?
The canonical SMILES for 3-methyl-3-[[4-methyl-4-[[3-methyl-3-(methylamino)-2-oxooct-7-enyl]amino]-3-oxonon-8-enyl]amino]undec-10-en-2-one is C=CCCCCCCC(C)(NCCC(=O)C(C)(CCCC=C)NCC(=O)C(C)(CCCC=C)NC)C(C)=O.
What is the InChIKey of 3-methyl-3-[[4-methyl-4-[[3-methyl-3-(methylamino)-2-oxooct-7-enyl]amino]-3-oxonon-8-enyl]amino]undec-10-en-2-one?
The InChIKey is GXZNJMLDEOYGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H57N3O3/c1-9-12-15-16-17-20-22-30(5,27(4)36)34-25-21-28(37)32(7,24-19-14-11-3)35-26-29(38)31(6,33-8)23-18-13-10-2/h9-11,33-35H,1-3,12-26H2,4-8H3.
What are the key properties of 3-methyl-3-[[4-methyl-4-[[3-methyl-3-(methylamino)-2-oxooct-7-enyl]amino]-3-oxonon-8-enyl]amino]undec-10-en-2-one?
3-methyl-3-[[4-methyl-4-[[3-methyl-3-(methylamino)-2-oxooct-7-enyl]amino]-3-oxonon-8-enyl]amino]undec-10-en-2-one has a molecular weight of 531.83 g/mol, XLogP of 6.02, 26 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[[4-methyl-4-[[3-methyl-3-(methylamino)-2-oxooct-7-enyl]amino]-3-oxonon-8-enyl]amino]undec-10-en-2-one is sourced from PubChem (CID 139335666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).