7,10-diethylhexadecane-8,9-dione

C20H38O2 — CID 150805323

IUPAC7,10-diethylhexadecane-8,9-dione
SMILESCCCCCCC(CC)C(=O)C(=O)C(CC)CCCCCC
InChIInChI=1S/C20H38O2/c1-5-9-11-13-15-17(7-3)19(21)20(22)18(8-4)16-14-12-10-6-2/h17-18H,5-16H2,1-4H3
InChIKeyKGSYTSDPQXEXRJ-UHFFFAOYSA-N
MW310.52 g/mol
LogP6.12
Rot. Bonds15

About 7,10-diethylhexadecane-8,9-dione

7,10-diethylhexadecane-8,9-dione (PubChem CID 150805323) has the molecular formula C20H38O2 and a molecular weight of 310.52 g/mol. Its IUPAC name is 7,10-diethylhexadecane-8,9-dione.

Molecular Properties

Compound Name7,10-diethylhexadecane-8,9-dione
PubChem CID150805323
Molecular FormulaC20H38O2
Molecular Weight310.52 g/mol
Exact Mass310.29
IUPAC Name7,10-diethylhexadecane-8,9-dione
SMILESCCCCCCC(CC)C(=O)C(=O)C(CC)CCCCCC
InChIInChI=1S/C20H38O2/c1-5-9-11-13-15-17(7-3)19(21)20(22)18(8-4)16-14-12-10-6-2/h17-18H,5-16H2,1-4H3
InChIKeyKGSYTSDPQXEXRJ-UHFFFAOYSA-N
XLogP6.12
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.52
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-ethyloctanoic acid;hexakis(hexane)
CID 173225823
(4S)-4-ethyldecan-3-one
CID 134895926
(2R)-2-ethyldodecanoic acid
CID 98093060
5-ethylundecan-4-one
CID 11687075
2-ethyldecanethioic S-acid
CID 20634435
azane;2-ethyldodecanamide
CID 174462460
potassium 2-ethyldodecanoate
CID 90238812
ethyl 2-ethyldocosanoate
CID 175304380
lithium 2-ethyloctanoate
CID 155386691
11,13-diheptyltricosan-12-one
CID 175328104
9,11-dipentylnonadecan-10-one
CID 174915946
22,24-di(henicosyl)pentatetracontan-23-one
CID 174350862

Frequently Asked Questions

What is the IUPAC name of 7,10-diethylhexadecane-8,9-dione?
The IUPAC name of 7,10-diethylhexadecane-8,9-dione (CID 150805323) is 7,10-diethylhexadecane-8,9-dione.
What is the SMILES notation for 7,10-diethylhexadecane-8,9-dione?
The canonical SMILES for 7,10-diethylhexadecane-8,9-dione is CCCCCCC(CC)C(=O)C(=O)C(CC)CCCCCC.
What is the InChIKey of 7,10-diethylhexadecane-8,9-dione?
The InChIKey is KGSYTSDPQXEXRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O2/c1-5-9-11-13-15-17(7-3)19(21)20(22)18(8-4)16-14-12-10-6-2/h17-18H,5-16H2,1-4H3.
What are the key properties of 7,10-diethylhexadecane-8,9-dione?
7,10-diethylhexadecane-8,9-dione has a molecular weight of 310.52 g/mol, XLogP of 6.12, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,10-diethylhexadecane-8,9-dione is sourced from PubChem (CID 150805323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).