dec-2-enal;octanoic acid;oct-3-en-2-one

C26H48O4 — CID 161435460

IUPACdec-2-enal;octanoic acid;oct-3-en-2-one
SMILESCCCCC=CC(C)=O.CCCCCCCC(=O)O.CCCCCCCC=CC=O
InChIInChI=1S/C10H18O.C8H16O2.C8H14O/c1-2-3-4-5-6-7-8-9-10-11;1-2-3-4-5-6-7-8(9)10;1-3-4-5-6-7-8(2)9/h8-10H,2-7H2,1H3;2-7H2,1H3,(H,9,10);6-7H,3-5H2,1-2H3
InChIKeyVYOWDEVKOZCZHX-UHFFFAOYSA-N
MW424.67 g/mol
LogP7.86
Rot. Bonds17

About dec-2-enal;octanoic acid;oct-3-en-2-one

dec-2-enal;octanoic acid;oct-3-en-2-one (PubChem CID 161435460) has the molecular formula C26H48O4 and a molecular weight of 424.67 g/mol. Its IUPAC name is dec-2-enal;octanoic acid;oct-3-en-2-one.

Molecular Properties

Compound Namedec-2-enal;octanoic acid;oct-3-en-2-one
PubChem CID161435460
Molecular FormulaC26H48O4
Molecular Weight424.67 g/mol
Exact Mass424.36
IUPAC Namedec-2-enal;octanoic acid;oct-3-en-2-one
SMILESCCCCC=CC(C)=O.CCCCCCCC(=O)O.CCCCCCCC=CC=O
InChIInChI=1S/C10H18O.C8H16O2.C8H14O/c1-2-3-4-5-6-7-8-9-10-11;1-2-3-4-5-6-7-8(9)10;1-3-4-5-6-7-8(2)9/h8-10H,2-7H2,1H3;2-7H2,1H3,(H,9,10);6-7H,3-5H2,1-2H3
InChIKeyVYOWDEVKOZCZHX-UHFFFAOYSA-N
XLogP7.86
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.67
LogP ≤ 57.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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
non-3-en-2-one;octadec-9-enoic acid
CID 162178060
(7Z,9E)-octadeca-7,9-dienoic acid
CID 10214758
(10E,12E)-octadeca-10,12-dienoic acid
CID 5282801
(9E,11Z)-henicosa-9,11-dienoic acid
CID 102012523
heptacosa-12,14-dienoic acid
CID 172824582
icosa-8,10,14-trienoic acid
CID 162425913
pentadeca-5,7-dienoic acid
CID 123590047
(6E,8E,10E)-pentadeca-6,8,10-trienoic acid
CID 101132736
(5E,7Z)-hexadeca-5,7-dienoic acid
CID 87408185
(5E,7E)-docosa-5,7-dienoic acid
CID 118460642
(Z)-11-oxoundec-9-enoic acid
CID 58659712

Frequently Asked Questions

What is the IUPAC name of dec-2-enal;octanoic acid;oct-3-en-2-one?
The IUPAC name of dec-2-enal;octanoic acid;oct-3-en-2-one (CID 161435460) is dec-2-enal;octanoic acid;oct-3-en-2-one.
What is the SMILES notation for dec-2-enal;octanoic acid;oct-3-en-2-one?
The canonical SMILES for dec-2-enal;octanoic acid;oct-3-en-2-one is CCCCC=CC(C)=O.CCCCCCCC(=O)O.CCCCCCCC=CC=O.
What is the InChIKey of dec-2-enal;octanoic acid;oct-3-en-2-one?
The InChIKey is VYOWDEVKOZCZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O.C8H16O2.C8H14O/c1-2-3-4-5-6-7-8-9-10-11;1-2-3-4-5-6-7-8(9)10;1-3-4-5-6-7-8(2)9/h8-10H,2-7H2,1H3;2-7H2,1H3,(H,9,10);6-7H,3-5H2,1-2H3.
What are the key properties of dec-2-enal;octanoic acid;oct-3-en-2-one?
dec-2-enal;octanoic acid;oct-3-en-2-one has a molecular weight of 424.67 g/mol, XLogP of 7.86, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dec-2-enal;octanoic acid;oct-3-en-2-one is sourced from PubChem (CID 161435460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).