1-[(E)-but-2-en-2-yl]-3,6-dimethylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene

C26H24 — CID 14810172

IUPAC1-[(E)-but-2-en-2-yl]-3,6-dimethylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene
SMILESC/C=C(\C)C12c3ccccc3C(c3ccccc31)c1c(C)ccc(C)c12
InChIInChI=1S/C26H24/c1-5-18(4)26-21-12-8-6-10-19(21)24(20-11-7-9-13-22(20)26)23-16(2)14-15-17(3)25(23)26/h5-15,24H,1-4H3/b18-5+
InChIKeyMDCIHRVZJUGSBT-BLLMUTORSA-N
MW336.48 g/mol
LogP6.41
Rot. Bonds1

About 1-[(E)-but-2-en-2-yl]-3,6-dimethylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene

1-[(E)-but-2-en-2-yl]-3,6-dimethylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene (PubChem CID 14810172) has the molecular formula C26H24 and a molecular weight of 336.48 g/mol. Its IUPAC name is 1-[(E)-but-2-en-2-yl]-3,6-dimethylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene.

Molecular Properties

Compound Name1-[(E)-but-2-en-2-yl]-3,6-dimethylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene
PubChem CID14810172
Molecular FormulaC26H24
Molecular Weight336.48 g/mol
Exact Mass336.19
IUPAC Name1-[(E)-but-2-en-2-yl]-3,6-dimethylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene
SMILESC/C=C(\C)C12c3ccccc3C(c3ccccc31)c1c(C)ccc(C)c12
InChIInChI=1S/C26H24/c1-5-18(4)26-21-12-8-6-10-19(21)24(20-11-7-9-13-22(20)26)23-16(2)14-15-17(3)25(23)26/h5-15,24H,1-4H3/b18-5+
InChIKeyMDCIHRVZJUGSBT-BLLMUTORSA-N
XLogP6.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.48
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-[(E)-but-2-en-2-yl]-3,6-dimethylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-but-2-en-2-yl]-3,6-dimethylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene?
The IUPAC name of 1-[(E)-but-2-en-2-yl]-3,6-dimethylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene (CID 14810172) is 1-[(E)-but-2-en-2-yl]-3,6-dimethylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene.
What is the SMILES notation for 1-[(E)-but-2-en-2-yl]-3,6-dimethylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene?
The canonical SMILES for 1-[(E)-but-2-en-2-yl]-3,6-dimethylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene is C/C=C(\C)C12c3ccccc3C(c3ccccc31)c1c(C)ccc(C)c12.
What is the InChIKey of 1-[(E)-but-2-en-2-yl]-3,6-dimethylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene?
The InChIKey is MDCIHRVZJUGSBT-BLLMUTORSA-N. The full InChI is InChI=1S/C26H24/c1-5-18(4)26-21-12-8-6-10-19(21)24(20-11-7-9-13-22(20)26)23-16(2)14-15-17(3)25(23)26/h5-15,24H,1-4H3/b18-5+.
What are the key properties of 1-[(E)-but-2-en-2-yl]-3,6-dimethylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene?
1-[(E)-but-2-en-2-yl]-3,6-dimethylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene has a molecular weight of 336.48 g/mol, XLogP of 6.41, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-but-2-en-2-yl]-3,6-dimethylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene is sourced from PubChem (CID 14810172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).