decan-3-one;dec-3-en-2-one

C20H38O2 — CID 174922599

IUPACdecan-3-one;dec-3-en-2-one
SMILESCCCCCCC=CC(C)=O.CCCCCCCC(=O)CC
InChIInChI=1S/C10H18O.C10H20O/c1-3-4-5-6-7-8-9-10(2)11;1-3-5-6-7-8-9-10(11)4-2/h8-9H,3-7H2,1-2H3;3-9H2,1-2H3
InChIKeyNMXQIWVIWYUUQZ-UHFFFAOYSA-N
MW310.52 g/mol
LogP6.43
Rot. Bonds13

About decan-3-one;dec-3-en-2-one

decan-3-one;dec-3-en-2-one (PubChem CID 174922599) has the molecular formula C20H38O2 and a molecular weight of 310.52 g/mol. Its IUPAC name is decan-3-one;dec-3-en-2-one.

Molecular Properties

Compound Namedecan-3-one;dec-3-en-2-one
PubChem CID174922599
Molecular FormulaC20H38O2
Molecular Weight310.52 g/mol
Exact Mass310.29
IUPAC Namedecan-3-one;dec-3-en-2-one
SMILESCCCCCCC=CC(C)=O.CCCCCCCC(=O)CC
InChIInChI=1S/C10H18O.C10H20O/c1-3-4-5-6-7-8-9-10(2)11;1-3-5-6-7-8-9-10(11)4-2/h8-9H,3-7H2,1-2H3;3-9H2,1-2H3
InChIKeyNMXQIWVIWYUUQZ-UHFFFAOYSA-N
XLogP6.43
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.52
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

hexadecanoic acid;non-3-en-2-one
CID 161074659
pentadec-10-en-3-one
CID 175973732
gold;non-3-en-2-one
CID 159452579
non-3-en-2-one;octadec-9-enoic acid
CID 162178060
dialuminum;non-3-en-2-one;tris(oxygen(2-))
CID 158998324
heptan-3-one;non-2-ene
CID 175423097
(3E,10Z,13Z)-nonadeca-3,10,13-trien-2-one
CID 102012881
hexadec-6-en-3-one
CID 141403796
(Z)-hexadec-9-en-8-one
CID 134907163
(E)-henicos-9-en-11-one
CID 6366356
henicos-9-en-11-one
CID 3023243
(E)-icos-11-en-10-one
CID 101359358

Frequently Asked Questions

What is the IUPAC name of decan-3-one;dec-3-en-2-one?
The IUPAC name of decan-3-one;dec-3-en-2-one (CID 174922599) is decan-3-one;dec-3-en-2-one.
What is the SMILES notation for decan-3-one;dec-3-en-2-one?
The canonical SMILES for decan-3-one;dec-3-en-2-one is CCCCCCC=CC(C)=O.CCCCCCCC(=O)CC.
What is the InChIKey of decan-3-one;dec-3-en-2-one?
The InChIKey is NMXQIWVIWYUUQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O.C10H20O/c1-3-4-5-6-7-8-9-10(2)11;1-3-5-6-7-8-9-10(11)4-2/h8-9H,3-7H2,1-2H3;3-9H2,1-2H3.
What are the key properties of decan-3-one;dec-3-en-2-one?
decan-3-one;dec-3-en-2-one has a molecular weight of 310.52 g/mol, XLogP of 6.43, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for decan-3-one;dec-3-en-2-one is sourced from PubChem (CID 174922599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).