14-oxotritriaconta-3,5,10,12,20,22,24-heptaenal

C33H50O2 — CID 176646403

IUPAC14-oxotritriaconta-3,5,10,12,20,22,24-heptaenal
SMILESCCCCCCCCC=CC=CC=CCCCCCC(=O)C=CC=CCCCC=CC=CCC=O
InChIInChI=1S/C33H50O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21-24-27-30-33(35)31-28-25-22-19-16-14-17-20-23-26-29-32-34/h9-13,15,17,20,22-23,25-26,28,31-32H,2-8,14,16,18-19,21,24,27,29-30H2,1H3
InChIKeyHIFYENJMTMIWBU-UHFFFAOYSA-N
MW478.76 g/mol
LogP9.91
Rot. Bonds24

About 14-oxotritriaconta-3,5,10,12,20,22,24-heptaenal

14-oxotritriaconta-3,5,10,12,20,22,24-heptaenal (PubChem CID 176646403) has the molecular formula C33H50O2 and a molecular weight of 478.76 g/mol. Its IUPAC name is 14-oxotritriaconta-3,5,10,12,20,22,24-heptaenal.

Molecular Properties

Compound Name14-oxotritriaconta-3,5,10,12,20,22,24-heptaenal
PubChem CID176646403
Molecular FormulaC33H50O2
Molecular Weight478.76 g/mol
Exact Mass478.38
IUPAC Name14-oxotritriaconta-3,5,10,12,20,22,24-heptaenal
SMILESCCCCCCCCC=CC=CC=CCCCCCC(=O)C=CC=CCCCC=CC=CCC=O
InChIInChI=1S/C33H50O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21-24-27-30-33(35)31-28-25-22-19-16-14-17-20-23-26-29-32-34/h9-13,15,17,20,22-23,25-26,28,31-32H,2-8,14,16,18-19,21,24,27,29-30H2,1H3
InChIKeyHIFYENJMTMIWBU-UHFFFAOYSA-N
XLogP9.91
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.76
LogP ≤ 59.91
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

14-oxodotriaconta-3,5,10,12,20,22,24-heptaenal
CID 176646419
(7E,9E)-tetradeca-7,9-dien-6-one
CID 102586643
5-oxododec-3-enal
CID 175040606
(7E,9E)-henicosa-7,9-diene-6,11-dione
CID 56936226
(E)-henicos-9-en-11-one
CID 6366356
henicos-9-en-11-one
CID 3023243
(Z)-hexadec-9-en-8-one
CID 134907163
(E)-icos-11-en-10-one
CID 101359358
(5E,8Z,11Z,13Z)-15-oxoicosa-5,8,11,13-tetraenoic acid
CID 6439587
(6E,8E,11Z,14E)-5-oxoicosa-6,8,11,14-tetraenoic acid
CID 124586147
tetradeca-6,8,13-trien-5-one
CID 141346589
pentadeca-3,5,7-trien-2-one
CID 91106763

Frequently Asked Questions

What is the IUPAC name of 14-oxotritriaconta-3,5,10,12,20,22,24-heptaenal?
The IUPAC name of 14-oxotritriaconta-3,5,10,12,20,22,24-heptaenal (CID 176646403) is 14-oxotritriaconta-3,5,10,12,20,22,24-heptaenal.
What is the SMILES notation for 14-oxotritriaconta-3,5,10,12,20,22,24-heptaenal?
The canonical SMILES for 14-oxotritriaconta-3,5,10,12,20,22,24-heptaenal is CCCCCCCCC=CC=CC=CCCCCCC(=O)C=CC=CCCCC=CC=CCC=O.
What is the InChIKey of 14-oxotritriaconta-3,5,10,12,20,22,24-heptaenal?
The InChIKey is HIFYENJMTMIWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H50O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21-24-27-30-33(35)31-28-25-22-19-16-14-17-20-23-26-29-32-34/h9-13,15,17,20,22-23,25-26,28,31-32H,2-8,14,16,18-19,21,24,27,29-30H2,1H3.
What are the key properties of 14-oxotritriaconta-3,5,10,12,20,22,24-heptaenal?
14-oxotritriaconta-3,5,10,12,20,22,24-heptaenal has a molecular weight of 478.76 g/mol, XLogP of 9.91, 24 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 14-oxotritriaconta-3,5,10,12,20,22,24-heptaenal is sourced from PubChem (CID 176646403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).