heptacyclo[11.5.1.15,8.114,17.02,11.04,9.017,19]henicos-6-ene

C21H28 — CID 139633435

IUPACheptacyclo[11.5.1.15,8.114,17.02,11.04,9.017,19]henicos-6-ene
SMILESC1=CC2CC1C1CC3CC4C5CCC6(C5)CC(C3CC21)C46
InChIInChI=1S/C21H28/c1-2-12-5-11(1)15-6-14-7-18-13-3-4-21(9-13)10-19(20(18)21)17(14)8-16(12)15/h1-2,11-20H,3-10H2
InChIKeyBOMNLEKSFVDDRY-UHFFFAOYSA-N
MW280.45 g/mol
LogP4.91
Rot. Bonds

About heptacyclo[11.5.1.15,8.114,17.02,11.04,9.017,19]henicos-6-ene

heptacyclo[11.5.1.15,8.114,17.02,11.04,9.017,19]henicos-6-ene (PubChem CID 139633435) has the molecular formula C21H28 and a molecular weight of 280.45 g/mol. Its IUPAC name is heptacyclo[11.5.1.15,8.114,17.02,11.04,9.017,19]henicos-6-ene.

Molecular Properties

Compound Nameheptacyclo[11.5.1.15,8.114,17.02,11.04,9.017,19]henicos-6-ene
PubChem CID139633435
Molecular FormulaC21H28
Molecular Weight280.45 g/mol
Exact Mass280.22
IUPAC Nameheptacyclo[11.5.1.15,8.114,17.02,11.04,9.017,19]henicos-6-ene
SMILESC1=CC2CC1C1CC3CC4C5CCC6(C5)CC(C3CC21)C46
InChIInChI=1S/C21H28/c1-2-12-5-11(1)15-6-14-7-18-13-3-4-21(9-13)10-19(20(18)21)17(14)8-16(12)15/h1-2,11-20H,3-10H2
InChIKeyBOMNLEKSFVDDRY-UHFFFAOYSA-N
XLogP4.91
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 ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

heptacyclo[17.2.1.15,8.112,15.02,18.04,9.011,16]tetracosa-6,13,20-triene
CID 22949633
tetracyclo[5.2.1.01,5.04,8]decane
CID 123672107
pentacyclo[12.2.1.16,9.02,13.05,10]octadeca-7,15-diene
CID 23448609
tetracyclo[7.2.1.02,8.03,6]dodec-10-ene
CID 173019207
(6R)-3-aminotricyclo[4.2.1.02,5]non-7-en-3-ol
CID 163876540
tricyclo[4.3.0.02,4]non-7-ene
CID 154516658
tricyclo[3.2.1.01,4]octane
CID 90707927
CID 20789484
CID 20789484
tetracyclo[6.2.1.13,6.02,7]dodec-4-ene-1-carbonitrile
CID 19905085
trimethyl-(3-trimethylsilyl-3-tricyclo[4.2.1.02,5]non-7-enyl)silane
CID 91696532
heptacyclo[13.2.2.13,13.16,9.02,14.04,12.05,10]henicos-7-ene
CID 154522326
(1R,2S,5S,6R)-tricyclo[4.2.1.12,5]deca-3,7-diene
CID 98626622

Frequently Asked Questions

What is the IUPAC name of heptacyclo[11.5.1.15,8.114,17.02,11.04,9.017,19]henicos-6-ene?
The IUPAC name of heptacyclo[11.5.1.15,8.114,17.02,11.04,9.017,19]henicos-6-ene (CID 139633435) is heptacyclo[11.5.1.15,8.114,17.02,11.04,9.017,19]henicos-6-ene.
What is the SMILES notation for heptacyclo[11.5.1.15,8.114,17.02,11.04,9.017,19]henicos-6-ene?
The canonical SMILES for heptacyclo[11.5.1.15,8.114,17.02,11.04,9.017,19]henicos-6-ene is C1=CC2CC1C1CC3CC4C5CCC6(C5)CC(C3CC21)C46.
What is the InChIKey of heptacyclo[11.5.1.15,8.114,17.02,11.04,9.017,19]henicos-6-ene?
The InChIKey is BOMNLEKSFVDDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28/c1-2-12-5-11(1)15-6-14-7-18-13-3-4-21(9-13)10-19(20(18)21)17(14)8-16(12)15/h1-2,11-20H,3-10H2.
What are the key properties of heptacyclo[11.5.1.15,8.114,17.02,11.04,9.017,19]henicos-6-ene?
heptacyclo[11.5.1.15,8.114,17.02,11.04,9.017,19]henicos-6-ene has a molecular weight of 280.45 g/mol, XLogP of 4.91, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for heptacyclo[11.5.1.15,8.114,17.02,11.04,9.017,19]henicos-6-ene is sourced from PubChem (CID 139633435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).