octadecane-9,10-dione

C18H34O2 — CID 10902085

IUPACoctadecane-9,10-dione
SMILESCCCCCCCCC(=O)C(=O)CCCCCCCC
InChIInChI=1S/C18H34O2/c1-3-5-7-9-11-13-15-17(19)18(20)16-14-12-10-8-6-4-2/h3-16H2,1-2H3
InChIKeyYSDLVQIOIXINJC-UHFFFAOYSA-N
MW282.47 g/mol
LogP5.63
Rot. Bonds15

About octadecane-9,10-dione

octadecane-9,10-dione (PubChem CID 10902085) has the molecular formula C18H34O2 and a molecular weight of 282.47 g/mol. Its IUPAC name is octadecane-9,10-dione.

Molecular Properties

Compound Nameoctadecane-9,10-dione
PubChem CID10902085
Molecular FormulaC18H34O2
Molecular Weight282.47 g/mol
Exact Mass282.26
IUPAC Nameoctadecane-9,10-dione
SMILESCCCCCCCCC(=O)C(=O)CCCCCCCC
InChIInChI=1S/C18H34O2/c1-3-5-7-9-11-13-15-17(19)18(20)16-14-12-10-8-6-4-2/h3-16H2,1-2H3
InChIKeyYSDLVQIOIXINJC-UHFFFAOYSA-N
XLogP5.63
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.47
LogP ≤ 55.63
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

nonatriacontane-16,17-dione
CID 175447711
12,13-dioxodocosanoic acid
CID 139775715
2-oxotricosanoic acid
CID 5312932
2-oxoheptadecanoic acid
CID 5312901
3,4-dioxononadecanoic acid
CID 155267286
chromium;2-oxooctanoic acid
CID 174981458
alumane;2-oxononadecanoic acid
CID 174495213
CID 23623890
CID 23623890
octadecanoate
CID 3033836
bis(octadecanoate);platinum(2+)
CID 87233709
2-methyltridec-1-en-3-one
CID 91110358
2-methylhentriacont-1-en-3-one
CID 153436335

Frequently Asked Questions

What is the IUPAC name of octadecane-9,10-dione?
The IUPAC name of octadecane-9,10-dione (CID 10902085) is octadecane-9,10-dione.
What is the SMILES notation for octadecane-9,10-dione?
The canonical SMILES for octadecane-9,10-dione is CCCCCCCCC(=O)C(=O)CCCCCCCC.
What is the InChIKey of octadecane-9,10-dione?
The InChIKey is YSDLVQIOIXINJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O2/c1-3-5-7-9-11-13-15-17(19)18(20)16-14-12-10-8-6-4-2/h3-16H2,1-2H3.
What are the key properties of octadecane-9,10-dione?
octadecane-9,10-dione has a molecular weight of 282.47 g/mol, XLogP of 5.63, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octadecane-9,10-dione is sourced from PubChem (CID 10902085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).