heptatriaconta-15,18,19-triene

C37H70 — CID 57100861

IUPACheptatriaconta-15,18,19-triene
SMILESCCCCCCCCCCCCCCC=CCC=C=CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C37H70/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29,31,35-36H,3-28,30,32-34H2,1-2H3
InChIKeyIKQYFDSFYXUNKR-UHFFFAOYSA-N
MW514.97 g/mol
LogP14.00
Rot. Bonds31

About heptatriaconta-15,18,19-triene

heptatriaconta-15,18,19-triene (PubChem CID 57100861) has the molecular formula C37H70 and a molecular weight of 514.97 g/mol. Its IUPAC name is heptatriaconta-15,18,19-triene.

Molecular Properties

Compound Nameheptatriaconta-15,18,19-triene
PubChem CID57100861
Molecular FormulaC37H70
Molecular Weight514.97 g/mol
Exact Mass514.55
IUPAC Nameheptatriaconta-15,18,19-triene
SMILESCCCCCCCCCCCCCCC=CCC=C=CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C37H70/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29,31,35-36H,3-28,30,32-34H2,1-2H3
InChIKeyIKQYFDSFYXUNKR-UHFFFAOYSA-N
XLogP14.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds31
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.97
LogP ≤ 514.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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(8Z)-heptadeca-4,5,8-trienoic acid
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(6Z,9Z)-nonadeca-6,9-diene
CID 14701065
hexatriaconta-6,9,12,24,27,30-hexaene
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(6Z,9Z)-pentacosa-6,9-diene
CID 56936115
(4E)-undeca-1,4-dien-1-one
CID 140677508
dodeca-3,4-diene
CID 91492112
pentadeca-1,4,7-trien-1-one
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pentadeca-1,4,5-triene
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CID 25200821

Frequently Asked Questions

What is the IUPAC name of heptatriaconta-15,18,19-triene?
The IUPAC name of heptatriaconta-15,18,19-triene (CID 57100861) is heptatriaconta-15,18,19-triene.
What is the SMILES notation for heptatriaconta-15,18,19-triene?
The canonical SMILES for heptatriaconta-15,18,19-triene is CCCCCCCCCCCCCCC=CCC=C=CCCCCCCCCCCCCCCCCC.
What is the InChIKey of heptatriaconta-15,18,19-triene?
The InChIKey is IKQYFDSFYXUNKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H70/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29,31,35-36H,3-28,30,32-34H2,1-2H3.
What are the key properties of heptatriaconta-15,18,19-triene?
heptatriaconta-15,18,19-triene has a molecular weight of 514.97 g/mol, XLogP of 14.00, 31 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for heptatriaconta-15,18,19-triene is sourced from PubChem (CID 57100861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).