4-(7-butyl-8-oxoundecyl)-5-[3-oxo-2-(propylamino)hexyl]cyclohexa-3,5-diene-1,2-dione

C30H49NO4 — CID 58445888

IUPAC4-(7-butyl-8-oxoundecyl)-5-[3-oxo-2-(propylamino)hexyl]cyclohexa-3,5-diene-1,2-dione
SMILESCCCCC(CCCCCCC1=CC(=O)C(=O)C=C1CC(NCCC)C(=O)CCC)C(=O)CCC
InChIInChI=1S/C30H49NO4/c1-5-9-16-23(27(32)14-6-2)17-12-10-11-13-18-24-21-29(34)30(35)22-25(24)20-26(31-19-8-4)28(33)15-7-3/h21-23,26,31H,5-20H2,1-4H3
InChIKeyUMVLLQWHWRNXIP-UHFFFAOYSA-N
MW487.73 g/mol
LogP6.63
Rot. Bonds21

About 4-(7-butyl-8-oxoundecyl)-5-[3-oxo-2-(propylamino)hexyl]cyclohexa-3,5-diene-1,2-dione

4-(7-butyl-8-oxoundecyl)-5-[3-oxo-2-(propylamino)hexyl]cyclohexa-3,5-diene-1,2-dione (PubChem CID 58445888) has the molecular formula C30H49NO4 and a molecular weight of 487.73 g/mol. Its IUPAC name is 4-(7-butyl-8-oxoundecyl)-5-[3-oxo-2-(propylamino)hexyl]cyclohexa-3,5-diene-1,2-dione.

Molecular Properties

Compound Name4-(7-butyl-8-oxoundecyl)-5-[3-oxo-2-(propylamino)hexyl]cyclohexa-3,5-diene-1,2-dione
PubChem CID58445888
Molecular FormulaC30H49NO4
Molecular Weight487.73 g/mol
Exact Mass487.37
IUPAC Name4-(7-butyl-8-oxoundecyl)-5-[3-oxo-2-(propylamino)hexyl]cyclohexa-3,5-diene-1,2-dione
SMILESCCCCC(CCCCCCC1=CC(=O)C(=O)C=C1CC(NCCC)C(=O)CCC)C(=O)CCC
InChIInChI=1S/C30H49NO4/c1-5-9-16-23(27(32)14-6-2)17-12-10-11-13-18-24-21-29(34)30(35)22-25(24)20-26(31-19-8-4)28(33)15-7-3/h21-23,26,31H,5-20H2,1-4H3
InChIKeyUMVLLQWHWRNXIP-UHFFFAOYSA-N
XLogP6.63
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.73
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2,4,4,6-tetramethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-(2,2,3,3-tetrafluorobutylamino)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one
CID 146341504
5,6-Dimethyl-2-(pentan-3-ylamino)cyclohex-4-ene-1,3-dione
CID 168665463
2,5-Bis[6-(butylamino)-2-methylheptan-2-yl]cyclohexa-2,5-diene-1,4-dione
CID 20238150
2,5-Bis[6-(ethylamino)-2-methylheptan-2-yl]cyclohexa-2,5-diene-1,4-dione
CID 56619996
(4R)-2,4,9-trimethyl-4-(propan-2-ylamino)dec-8-en-3-one
CID 59409604
(4S)-2,4,9-trimethyl-4-(propan-2-ylamino)dec-8-en-3-one
CID 59409612
(4R)-2,4,12-trimethyl-4-(propan-2-ylamino)tridec-11-en-3-one
CID 59409622
2,9-Dimethyl-4-(5-methylhex-4-enyl)-4-(propan-2-ylamino)dec-8-en-3-one
CID 59409623
(4S)-2,4,12-trimethyl-4-(propan-2-ylamino)tridec-11-en-3-one
CID 59409624
4-[[7-Oxo-6-(propylamino)decyl]amino]-5-[3-oxo-2-(propylamino)hexyl]cyclohexa-3,5-diene-1,2-dione
CID 68223499
N-[1-oxo-1-(6-oxocyclohexa-2,4-dien-1-yl)hexan-2-yl]nonanamide
CID 68733907
2,4,12-Trimethyl-4-(propan-2-ylamino)tridec-11-en-3-one
CID 72276442

Frequently Asked Questions

What is the IUPAC name of 4-(7-butyl-8-oxoundecyl)-5-[3-oxo-2-(propylamino)hexyl]cyclohexa-3,5-diene-1,2-dione?
The IUPAC name of 4-(7-butyl-8-oxoundecyl)-5-[3-oxo-2-(propylamino)hexyl]cyclohexa-3,5-diene-1,2-dione (CID 58445888) is 4-(7-butyl-8-oxoundecyl)-5-[3-oxo-2-(propylamino)hexyl]cyclohexa-3,5-diene-1,2-dione.
What is the SMILES notation for 4-(7-butyl-8-oxoundecyl)-5-[3-oxo-2-(propylamino)hexyl]cyclohexa-3,5-diene-1,2-dione?
The canonical SMILES for 4-(7-butyl-8-oxoundecyl)-5-[3-oxo-2-(propylamino)hexyl]cyclohexa-3,5-diene-1,2-dione is CCCCC(CCCCCCC1=CC(=O)C(=O)C=C1CC(NCCC)C(=O)CCC)C(=O)CCC.
What is the InChIKey of 4-(7-butyl-8-oxoundecyl)-5-[3-oxo-2-(propylamino)hexyl]cyclohexa-3,5-diene-1,2-dione?
The InChIKey is UMVLLQWHWRNXIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H49NO4/c1-5-9-16-23(27(32)14-6-2)17-12-10-11-13-18-24-21-29(34)30(35)22-25(24)20-26(31-19-8-4)28(33)15-7-3/h21-23,26,31H,5-20H2,1-4H3.
What are the key properties of 4-(7-butyl-8-oxoundecyl)-5-[3-oxo-2-(propylamino)hexyl]cyclohexa-3,5-diene-1,2-dione?
4-(7-butyl-8-oxoundecyl)-5-[3-oxo-2-(propylamino)hexyl]cyclohexa-3,5-diene-1,2-dione has a molecular weight of 487.73 g/mol, XLogP of 6.63, 21 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-butyl-8-oxoundecyl)-5-[3-oxo-2-(propylamino)hexyl]cyclohexa-3,5-diene-1,2-dione is sourced from PubChem (CID 58445888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).