5a,9a-bis(8-methylnonyl)-6,7,8,9-tetrahydrobenzo[e]trioxepine-1,5-dione

C28H50O5 — CID 87839945

IUPAC5a,9a-bis(8-methylnonyl)-6,7,8,9-tetrahydrobenzo[e]trioxepine-1,5-dione
SMILESCC(C)CCCCCCCC12CCCCC1(CCCCCCCC(C)C)C(=O)OOOC2=O
InChIInChI=1S/C28H50O5/c1-23(2)17-11-7-5-9-13-19-27-21-15-16-22-28(27,26(30)32-33-31-25(27)29)20-14-10-6-8-12-18-24(3)4/h23-24H,5-22H2,1-4H3
InChIKeyOKLRFJWGICPADM-UHFFFAOYSA-N
MW466.70 g/mol
LogP8.25
Rot. Bonds16

About 5a,9a-bis(8-methylnonyl)-6,7,8,9-tetrahydrobenzo[e]trioxepine-1,5-dione

5a,9a-bis(8-methylnonyl)-6,7,8,9-tetrahydrobenzo[e]trioxepine-1,5-dione (PubChem CID 87839945) has the molecular formula C28H50O5 and a molecular weight of 466.70 g/mol. Its IUPAC name is 5a,9a-bis(8-methylnonyl)-6,7,8,9-tetrahydrobenzo[e]trioxepine-1,5-dione.

Molecular Properties

Compound Name5a,9a-bis(8-methylnonyl)-6,7,8,9-tetrahydrobenzo[e]trioxepine-1,5-dione
PubChem CID87839945
Molecular FormulaC28H50O5
Molecular Weight466.70 g/mol
Exact Mass466.37
IUPAC Name5a,9a-bis(8-methylnonyl)-6,7,8,9-tetrahydrobenzo[e]trioxepine-1,5-dione
SMILESCC(C)CCCCCCCC12CCCCC1(CCCCCCCC(C)C)C(=O)OOOC2=O
InChIInChI=1S/C28H50O5/c1-23(2)17-11-7-5-9-13-19-27-21-15-16-22-28(27,26(30)32-33-31-25(27)29)20-14-10-6-8-12-18-24(3)4/h23-24H,5-22H2,1-4H3
InChIKeyOKLRFJWGICPADM-UHFFFAOYSA-N
XLogP8.25
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.70
LogP ≤ 58.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 151307557
1-(6-methylheptyl)cyclopropan-1-ol
CID 118959166
2,22-dimethyltricosane
CID 58100191
2,9-dimethyldecane;2,11-dimethyldodecane;2,8-dimethylnonane;2,7-dimethyloctane;2,10-dimethylundecane
CID 161261647
1-(5-methylhexyl)cyclopropan-1-amine
CID 83905195
1-(6-methylheptyl)cyclopropane-1-sulfonyl chloride
CID 165495714
(3R)-3-methyl-3-[10-[(3R)-3-methyl-2-oxooxolan-3-yl]decyl]oxolan-2-one
CID 129405766
(3S,4S)-4-[(2S)-2-hydroxynonyl]-3-(8-methylnonyl)-3-trimethylsilyloxetan-2-one
CID 87146606
[1-(6-methylheptyl)cyclooctyl] 2-methylprop-2-enoate
CID 140866507
9-(7-methyloctyl)-6,9-diazaspiro[4.5]decane-7,10-dione
CID 107818476
2-methylpentaoctacontane
CID 90745672
2-methyldecane
CID 23415

Frequently Asked Questions

What is the IUPAC name of 5a,9a-bis(8-methylnonyl)-6,7,8,9-tetrahydrobenzo[e]trioxepine-1,5-dione?
The IUPAC name of 5a,9a-bis(8-methylnonyl)-6,7,8,9-tetrahydrobenzo[e]trioxepine-1,5-dione (CID 87839945) is 5a,9a-bis(8-methylnonyl)-6,7,8,9-tetrahydrobenzo[e]trioxepine-1,5-dione.
What is the SMILES notation for 5a,9a-bis(8-methylnonyl)-6,7,8,9-tetrahydrobenzo[e]trioxepine-1,5-dione?
The canonical SMILES for 5a,9a-bis(8-methylnonyl)-6,7,8,9-tetrahydrobenzo[e]trioxepine-1,5-dione is CC(C)CCCCCCCC12CCCCC1(CCCCCCCC(C)C)C(=O)OOOC2=O.
What is the InChIKey of 5a,9a-bis(8-methylnonyl)-6,7,8,9-tetrahydrobenzo[e]trioxepine-1,5-dione?
The InChIKey is OKLRFJWGICPADM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H50O5/c1-23(2)17-11-7-5-9-13-19-27-21-15-16-22-28(27,26(30)32-33-31-25(27)29)20-14-10-6-8-12-18-24(3)4/h23-24H,5-22H2,1-4H3.
What are the key properties of 5a,9a-bis(8-methylnonyl)-6,7,8,9-tetrahydrobenzo[e]trioxepine-1,5-dione?
5a,9a-bis(8-methylnonyl)-6,7,8,9-tetrahydrobenzo[e]trioxepine-1,5-dione has a molecular weight of 466.70 g/mol, XLogP of 8.25, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5a,9a-bis(8-methylnonyl)-6,7,8,9-tetrahydrobenzo[e]trioxepine-1,5-dione is sourced from PubChem (CID 87839945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).