triaconta-9,17,19-trienedial

C30H52O2 — CID 54176799

IUPACtriaconta-9,17,19-trienedial
SMILESO=CCCCCCCCC=CCCCCCCC=CC=CCCCCCCCCCC=O
InChIInChI=1S/C30H52O2/c31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32/h3,5,7,9,12,14,29-30H,1-2,4,6,8,10-11,13,15-28H2
InChIKeyOYYSRDCYPSBAKP-UHFFFAOYSA-N
MW444.74 g/mol
LogP9.64
Rot. Bonds26

About triaconta-9,17,19-trienedial

triaconta-9,17,19-trienedial (PubChem CID 54176799) has the molecular formula C30H52O2 and a molecular weight of 444.74 g/mol. Its IUPAC name is triaconta-9,17,19-trienedial.

Molecular Properties

Compound Nametriaconta-9,17,19-trienedial
PubChem CID54176799
Molecular FormulaC30H52O2
Molecular Weight444.74 g/mol
Exact Mass444.40
IUPAC Nametriaconta-9,17,19-trienedial
SMILESO=CCCCCCCCC=CCCCCCCC=CC=CCCCCCCCCCC=O
InChIInChI=1S/C30H52O2/c31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32/h3,5,7,9,12,14,29-30H,1-2,4,6,8,10-11,13,15-28H2
InChIKeyOYYSRDCYPSBAKP-UHFFFAOYSA-N
XLogP9.64
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.74
LogP ≤ 59.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(7E,11Z,13Z)-hexadeca-7,11,13-trienal
CID 87161506
dodec-2-enedial
CID 54372755
(7E,9E)-dodeca-7,9-dienal
CID 5368951
(11E)-hexadeca-11,13-dienal
CID 173074730
(10E,12Z)-hexadeca-10,12-dienal
CID 10922550
(10E,12E)-13-chlorotrideca-10,12-dienal
CID 102501798
(9Z,11E)-tetradeca-9,11-dienal
CID 10750891
(9Z,11E)-hexadeca-9,11-dienal
CID 11172431
dodeca-9,11-dienal
CID 543135
pentadecanedial
CID 22887412
pentadeca-6,8,10,12-tetraenal
CID 78382191
(2E,4Z)-13-oxotrideca-2,4-dienoic acid
CID 177426996

Frequently Asked Questions

What is the IUPAC name of triaconta-9,17,19-trienedial?
The IUPAC name of triaconta-9,17,19-trienedial (CID 54176799) is triaconta-9,17,19-trienedial.
What is the SMILES notation for triaconta-9,17,19-trienedial?
The canonical SMILES for triaconta-9,17,19-trienedial is O=CCCCCCCCC=CCCCCCCC=CC=CCCCCCCCCCC=O.
What is the InChIKey of triaconta-9,17,19-trienedial?
The InChIKey is OYYSRDCYPSBAKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H52O2/c31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32/h3,5,7,9,12,14,29-30H,1-2,4,6,8,10-11,13,15-28H2.
What are the key properties of triaconta-9,17,19-trienedial?
triaconta-9,17,19-trienedial has a molecular weight of 444.74 g/mol, XLogP of 9.64, 26 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for triaconta-9,17,19-trienedial is sourced from PubChem (CID 54176799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).