4,5-dimethylpentacyclo[6.6.1.13,6.02,7.09,14]hexadec-4-ene

C18H26 — CID 141010985

IUPAC4,5-dimethylpentacyclo[6.6.1.13,6.02,7.09,14]hexadec-4-ene
SMILESCC1=C(C)C2CC1C1C3CC(C4CCCCC43)C21
InChIInChI=1S/C18H26/c1-9-10(2)14-7-13(9)17-15-8-16(18(14)17)12-6-4-3-5-11(12)15/h11-18H,3-8H2,1-2H3
InChIKeyYMNVICDSRZZCCI-UHFFFAOYSA-N
MW242.41 g/mol
LogP4.66
Rot. Bonds

About 4,5-dimethylpentacyclo[6.6.1.13,6.02,7.09,14]hexadec-4-ene

4,5-dimethylpentacyclo[6.6.1.13,6.02,7.09,14]hexadec-4-ene (PubChem CID 141010985) has the molecular formula C18H26 and a molecular weight of 242.41 g/mol. Its IUPAC name is 4,5-dimethylpentacyclo[6.6.1.13,6.02,7.09,14]hexadec-4-ene.

Molecular Properties

Compound Name4,5-dimethylpentacyclo[6.6.1.13,6.02,7.09,14]hexadec-4-ene
PubChem CID141010985
Molecular FormulaC18H26
Molecular Weight242.41 g/mol
Exact Mass242.20
IUPAC Name4,5-dimethylpentacyclo[6.6.1.13,6.02,7.09,14]hexadec-4-ene
SMILESCC1=C(C)C2CC1C1C3CC(C4CCCCC43)C21
InChIInChI=1S/C18H26/c1-9-10(2)14-7-13(9)17-15-8-16(18(14)17)12-6-4-3-5-11(12)15/h11-18H,3-8H2,1-2H3
InChIKeyYMNVICDSRZZCCI-UHFFFAOYSA-N
XLogP4.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.41
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethylpentacyclo[6.6.1.13,6.02,7.09,14]hexadec-4-ene?
The IUPAC name of 4,5-dimethylpentacyclo[6.6.1.13,6.02,7.09,14]hexadec-4-ene (CID 141010985) is 4,5-dimethylpentacyclo[6.6.1.13,6.02,7.09,14]hexadec-4-ene.
What is the SMILES notation for 4,5-dimethylpentacyclo[6.6.1.13,6.02,7.09,14]hexadec-4-ene?
The canonical SMILES for 4,5-dimethylpentacyclo[6.6.1.13,6.02,7.09,14]hexadec-4-ene is CC1=C(C)C2CC1C1C3CC(C4CCCCC43)C21.
What is the InChIKey of 4,5-dimethylpentacyclo[6.6.1.13,6.02,7.09,14]hexadec-4-ene?
The InChIKey is YMNVICDSRZZCCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26/c1-9-10(2)14-7-13(9)17-15-8-16(18(14)17)12-6-4-3-5-11(12)15/h11-18H,3-8H2,1-2H3.
What are the key properties of 4,5-dimethylpentacyclo[6.6.1.13,6.02,7.09,14]hexadec-4-ene?
4,5-dimethylpentacyclo[6.6.1.13,6.02,7.09,14]hexadec-4-ene has a molecular weight of 242.41 g/mol, XLogP of 4.66, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethylpentacyclo[6.6.1.13,6.02,7.09,14]hexadec-4-ene is sourced from PubChem (CID 141010985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).