1,1-dioctoxydodeca-1,3-diene

C28H54O2 — CID 175225368

IUPAC1,1-dioctoxydodeca-1,3-diene
SMILESCCCCCCCCC=CC=C(OCCCCCCCC)OCCCCCCCC
InChIInChI=1S/C28H54O2/c1-4-7-10-13-16-17-18-19-22-25-28(29-26-23-20-14-11-8-5-2)30-27-24-21-15-12-9-6-3/h19,22,25H,4-18,20-21,23-24,26-27H2,1-3H3
InChIKeyKMXCEQKJGCJHPW-UHFFFAOYSA-N
MW422.74 g/mol
LogP9.89
Rot. Bonds24

About 1,1-dioctoxydodeca-1,3-diene

1,1-dioctoxydodeca-1,3-diene (PubChem CID 175225368) has the molecular formula C28H54O2 and a molecular weight of 422.74 g/mol. Its IUPAC name is 1,1-dioctoxydodeca-1,3-diene.

Molecular Properties

Compound Name1,1-dioctoxydodeca-1,3-diene
PubChem CID175225368
Molecular FormulaC28H54O2
Molecular Weight422.74 g/mol
Exact Mass422.41
IUPAC Name1,1-dioctoxydodeca-1,3-diene
SMILESCCCCCCCCC=CC=C(OCCCCCCCC)OCCCCCCCC
InChIInChI=1S/C28H54O2/c1-4-7-10-13-16-17-18-19-22-25-28(29-26-23-20-14-11-8-5-2)30-27-24-21-15-12-9-6-3/h19,22,25H,4-18,20-21,23-24,26-27H2,1-3H3
InChIKeyKMXCEQKJGCJHPW-UHFFFAOYSA-N
XLogP9.89
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.74
LogP ≤ 59.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

heptadeca-9,11-dienyl acetate
CID 168861599
(2E,4E)-2-methyldodeca-2,4-dien-1-ol
CID 16737921
bis[(E)-octadec-9-enyl] carbonate
CID 22342299
[(4Z,6Z)-hexadeca-4,6-dienyl] acetate
CID 91751116
(22E)-heptatetraconta-22,24-diene
CID 56629131
[(Z)-icos-11-enyl] acetate
CID 11493805
[(Z)-pentadec-7-enyl] acetate
CID 102286743
octadec-8-enyl acetate
CID 538134
hexadec-8-enyl acetate
CID 538136
heptyl octadeca-9,11,13-trienoate
CID 142761442
heptadecyl octadeca-9,11,13-trienoate
CID 168953218
[(Z)-octadec-9-enyl] icosa-2,4,6-trienoate
CID 172556529

Frequently Asked Questions

What is the IUPAC name of 1,1-dioctoxydodeca-1,3-diene?
The IUPAC name of 1,1-dioctoxydodeca-1,3-diene (CID 175225368) is 1,1-dioctoxydodeca-1,3-diene.
What is the SMILES notation for 1,1-dioctoxydodeca-1,3-diene?
The canonical SMILES for 1,1-dioctoxydodeca-1,3-diene is CCCCCCCCC=CC=C(OCCCCCCCC)OCCCCCCCC.
What is the InChIKey of 1,1-dioctoxydodeca-1,3-diene?
The InChIKey is KMXCEQKJGCJHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54O2/c1-4-7-10-13-16-17-18-19-22-25-28(29-26-23-20-14-11-8-5-2)30-27-24-21-15-12-9-6-3/h19,22,25H,4-18,20-21,23-24,26-27H2,1-3H3.
What are the key properties of 1,1-dioctoxydodeca-1,3-diene?
1,1-dioctoxydodeca-1,3-diene has a molecular weight of 422.74 g/mol, XLogP of 9.89, 24 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioctoxydodeca-1,3-diene is sourced from PubChem (CID 175225368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).