pentacos-9-ene

C25H50 — CID 25201650

IUPACpentacos-9-ene
SMILESCCCCCCCCC=CCCCCCCCCCCCCCCC
InChIInChI=1S/C25H50/c1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2/h17,19H,3-16,18,20-25H2,1-2H3
InChIKeyYJTCMKZGFBOKQS-UHFFFAOYSA-N
MW350.68 g/mol
LogP9.77
Rot. Bonds21

About pentacos-9-ene

pentacos-9-ene (PubChem CID 25201650) has the molecular formula C25H50 and a molecular weight of 350.68 g/mol. Its IUPAC name is pentacos-9-ene.

Molecular Properties

Compound Namepentacos-9-ene
PubChem CID25201650
Molecular FormulaC25H50
Molecular Weight350.68 g/mol
Exact Mass350.39
IUPAC Namepentacos-9-ene
SMILESCCCCCCCCC=CCCCCCCCCCCCCCCC
InChIInChI=1S/C25H50/c1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2/h17,19H,3-16,18,20-25H2,1-2H3
InChIKeyYJTCMKZGFBOKQS-UHFFFAOYSA-N
XLogP9.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds21
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.68
LogP ≤ 59.77
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

(E)-hexadec-6-ene
CID 5352260
(Z)-docos-9-ene
CID 11690102
(E)-hexacos-10-ene
CID 22172169
(E)-nonacos-10-ene
CID 14367300
tetratriacont-8-ene
CID 123670593
(E)-icos-10-ene
CID 10468895
heptatriacont-13-ene
CID 71378710
(E)-docos-6-ene
CID 22172020
triacont-12-ene
CID 54535715
(Z)-octadec-6-ene
CID 5352239
(24Z)-hexatriaconta-9,24-diene
CID 173127472
(Z)-heptacos-11-ene
CID 56936074

Frequently Asked Questions

What is the IUPAC name of pentacos-9-ene?
The IUPAC name of pentacos-9-ene (CID 25201650) is pentacos-9-ene.
What is the SMILES notation for pentacos-9-ene?
The canonical SMILES for pentacos-9-ene is CCCCCCCCC=CCCCCCCCCCCCCCCC.
What is the InChIKey of pentacos-9-ene?
The InChIKey is YJTCMKZGFBOKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H50/c1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2/h17,19H,3-16,18,20-25H2,1-2H3.
What are the key properties of pentacos-9-ene?
pentacos-9-ene has a molecular weight of 350.68 g/mol, XLogP of 9.77, 21 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for pentacos-9-ene is sourced from PubChem (CID 25201650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).