pentaconta-1,25-diene

C50H98 — CID 90941740

IUPACpentaconta-1,25-diene
SMILESC=CCCCCCCCCCCCCCCCCCCCCCCC=CCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C50H98/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3,49-50H,1,4-48H2,2H3
InChIKeyMLBFUYCLXXLABJ-UHFFFAOYSA-N
MW699.33 g/mol
LogP19.30
Rot. Bonds46

About pentaconta-1,25-diene

pentaconta-1,25-diene (PubChem CID 90941740) has the molecular formula C50H98 and a molecular weight of 699.33 g/mol. Its IUPAC name is pentaconta-1,25-diene.

Molecular Properties

Compound Namepentaconta-1,25-diene
PubChem CID90941740
Molecular FormulaC50H98
Molecular Weight699.33 g/mol
Exact Mass698.77
IUPAC Namepentaconta-1,25-diene
SMILESC=CCCCCCCCCCCCCCCCCCCCCCCC=CCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C50H98/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3,49-50H,1,4-48H2,2H3
InChIKeyMLBFUYCLXXLABJ-UHFFFAOYSA-N
XLogP19.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds46
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.33
LogP ≤ 519.30
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

triaconta-1,19-diene
CID 54007897
pentacosa-1,9,15-triene
CID 90876289
tetradeca-1,8-diene
CID 90913546
pentacosa-1,16-diene
CID 57082437
heptadeca-1,7-diene
CID 57204265
hexadeca-1,10-diene
CID 56606054
(10E)-hexadeca-1,10-diene
CID 156743041
(18Z)-heptacosa-1,18-diene
CID 14841085
(7E)-heptadeca-1,7-diene
CID 19050683
hexadec-6-ene;hex-1-ene
CID 158850904
tricosa-1,6-diene
CID 175196703
nonacosa-1,7,9,21-tetraene
CID 175853197

Frequently Asked Questions

What is the IUPAC name of pentaconta-1,25-diene?
The IUPAC name of pentaconta-1,25-diene (CID 90941740) is pentaconta-1,25-diene.
What is the SMILES notation for pentaconta-1,25-diene?
The canonical SMILES for pentaconta-1,25-diene is C=CCCCCCCCCCCCCCCCCCCCCCCC=CCCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of pentaconta-1,25-diene?
The InChIKey is MLBFUYCLXXLABJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H98/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3,49-50H,1,4-48H2,2H3.
What are the key properties of pentaconta-1,25-diene?
pentaconta-1,25-diene has a molecular weight of 699.33 g/mol, XLogP of 19.30, 46 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for pentaconta-1,25-diene is sourced from PubChem (CID 90941740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).