heptacyclo[13.2.2.13,13.16,9.02,14.04,12.05,10]henicos-7-ene

C21H28 — CID 154522326

IUPACheptacyclo[13.2.2.13,13.16,9.02,14.04,12.05,10]henicos-7-ene
SMILESC1=CC2CC1C1CC3C4CC(C5C6CCC(CC6)C45)C3C21
InChIInChI=1S/C21H28/c1-3-11-4-2-10(1)18-15-9-17(19(11)18)21-16(15)8-14-12-5-6-13(7-12)20(14)21/h5-6,10-21H,1-4,7-9H2
InChIKeyGCRUOJZSXGINFZ-UHFFFAOYSA-N
MW280.45 g/mol
LogP4.76
Rot. Bonds

About heptacyclo[13.2.2.13,13.16,9.02,14.04,12.05,10]henicos-7-ene

heptacyclo[13.2.2.13,13.16,9.02,14.04,12.05,10]henicos-7-ene (PubChem CID 154522326) has the molecular formula C21H28 and a molecular weight of 280.45 g/mol. Its IUPAC name is heptacyclo[13.2.2.13,13.16,9.02,14.04,12.05,10]henicos-7-ene.

Molecular Properties

Compound Nameheptacyclo[13.2.2.13,13.16,9.02,14.04,12.05,10]henicos-7-ene
PubChem CID154522326
Molecular FormulaC21H28
Molecular Weight280.45 g/mol
Exact Mass280.22
IUPAC Nameheptacyclo[13.2.2.13,13.16,9.02,14.04,12.05,10]henicos-7-ene
SMILESC1=CC2CC1C1CC3C4CC(C5C6CCC(CC6)C45)C3C21
InChIInChI=1S/C21H28/c1-3-11-4-2-10(1)18-15-9-17(19(11)18)21-16(15)8-14-12-5-6-13(7-12)20(14)21/h5-6,10-21H,1-4,7-9H2
InChIKeyGCRUOJZSXGINFZ-UHFFFAOYSA-N
XLogP4.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.45
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of heptacyclo[13.2.2.13,13.16,9.02,14.04,12.05,10]henicos-7-ene?
The IUPAC name of heptacyclo[13.2.2.13,13.16,9.02,14.04,12.05,10]henicos-7-ene (CID 154522326) is heptacyclo[13.2.2.13,13.16,9.02,14.04,12.05,10]henicos-7-ene.
What is the SMILES notation for heptacyclo[13.2.2.13,13.16,9.02,14.04,12.05,10]henicos-7-ene?
The canonical SMILES for heptacyclo[13.2.2.13,13.16,9.02,14.04,12.05,10]henicos-7-ene is C1=CC2CC1C1CC3C4CC(C5C6CCC(CC6)C45)C3C21.
What is the InChIKey of heptacyclo[13.2.2.13,13.16,9.02,14.04,12.05,10]henicos-7-ene?
The InChIKey is GCRUOJZSXGINFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28/c1-3-11-4-2-10(1)18-15-9-17(19(11)18)21-16(15)8-14-12-5-6-13(7-12)20(14)21/h5-6,10-21H,1-4,7-9H2.
What are the key properties of heptacyclo[13.2.2.13,13.16,9.02,14.04,12.05,10]henicos-7-ene?
heptacyclo[13.2.2.13,13.16,9.02,14.04,12.05,10]henicos-7-ene has a molecular weight of 280.45 g/mol, XLogP of 4.76, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for heptacyclo[13.2.2.13,13.16,9.02,14.04,12.05,10]henicos-7-ene is sourced from PubChem (CID 154522326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).