4,21-dimethylpentacos-7-ene

C27H54 — CID 91445883

IUPAC4,21-dimethylpentacos-7-ene
SMILESCCCCC(C)CCCCCCCCCCCCC=CCCC(C)CCC
InChIInChI=1S/C27H54/c1-5-7-23-27(4)25-21-19-17-15-13-11-9-8-10-12-14-16-18-20-24-26(3)22-6-2/h16,18,26-27H,5-15,17,19-25H2,1-4H3
InChIKeyIQDADGVAULOKQI-UHFFFAOYSA-N
MW378.73 g/mol
LogP10.27
Rot. Bonds21

About 4,21-dimethylpentacos-7-ene

4,21-dimethylpentacos-7-ene (PubChem CID 91445883) has the molecular formula C27H54 and a molecular weight of 378.73 g/mol. Its IUPAC name is 4,21-dimethylpentacos-7-ene.

Molecular Properties

Compound Name4,21-dimethylpentacos-7-ene
PubChem CID91445883
Molecular FormulaC27H54
Molecular Weight378.73 g/mol
Exact Mass378.42
IUPAC Name4,21-dimethylpentacos-7-ene
SMILESCCCCC(C)CCCCCCCCCCCCC=CCCC(C)CCC
InChIInChI=1S/C27H54/c1-5-7-23-27(4)25-21-19-17-15-13-11-9-8-10-12-14-16-18-20-24-26(3)22-6-2/h16,18,26-27H,5-15,17,19-25H2,1-4H3
InChIKeyIQDADGVAULOKQI-UHFFFAOYSA-N
XLogP10.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds21
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.73
LogP ≤ 510.27
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)-5,17,23-trimethylheptacos-13-ene
CID 173194440
5-methylheptadec-8-ene
CID 162470798
12-methylicos-6-ene
CID 91498266
(E)-13-methyltetracos-6-ene
CID 173194183
(Z)-14-methyltricos-9-ene
CID 15730850
11-methylheptadec-6-ene
CID 91113943
(E)-20-methyloctacos-4-ene
CID 173194294
4,13-dimethylheptadecane
CID 6430494
(E)-5,11-dimethylheptadec-8-ene
CID 173194605
(E)-19-methyltricos-2-ene
CID 173194552
(E)-10,15-dimethyltricos-3-ene
CID 173194599
5,10-dimethylhexadec-8-ene
CID 91557751

Frequently Asked Questions

What is the IUPAC name of 4,21-dimethylpentacos-7-ene?
The IUPAC name of 4,21-dimethylpentacos-7-ene (CID 91445883) is 4,21-dimethylpentacos-7-ene.
What is the SMILES notation for 4,21-dimethylpentacos-7-ene?
The canonical SMILES for 4,21-dimethylpentacos-7-ene is CCCCC(C)CCCCCCCCCCCCC=CCCC(C)CCC.
What is the InChIKey of 4,21-dimethylpentacos-7-ene?
The InChIKey is IQDADGVAULOKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H54/c1-5-7-23-27(4)25-21-19-17-15-13-11-9-8-10-12-14-16-18-20-24-26(3)22-6-2/h16,18,26-27H,5-15,17,19-25H2,1-4H3.
What are the key properties of 4,21-dimethylpentacos-7-ene?
4,21-dimethylpentacos-7-ene has a molecular weight of 378.73 g/mol, XLogP of 10.27, 21 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,21-dimethylpentacos-7-ene is sourced from PubChem (CID 91445883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).