5-butyl-9-(4,6-dimethylcyclohex-3-en-1-yl)tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene

C27H34 — CID 58674185

IUPAC5-butyl-9-(4,6-dimethylcyclohex-3-en-1-yl)tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene
SMILESCCCCc1ccc2c(c1)CC(C1CC=C(C)CC1C)Cc1ccccc1-2
InChIInChI=1S/C27H34/c1-4-5-8-21-12-14-27-23(16-21)18-24(17-22-9-6-7-10-26(22)27)25-13-11-19(2)15-20(25)3/h6-7,9-12,14,16,20,24-25H,4-5,8,13,15,17-18H2,1-3H3
InChIKeyPGEXTUGLPHSEQZ-UHFFFAOYSA-N
MW358.57 g/mol
LogP7.40
Rot. Bonds4

About 5-butyl-9-(4,6-dimethylcyclohex-3-en-1-yl)tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene

5-butyl-9-(4,6-dimethylcyclohex-3-en-1-yl)tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene (PubChem CID 58674185) has the molecular formula C27H34 and a molecular weight of 358.57 g/mol. Its IUPAC name is 5-butyl-9-(4,6-dimethylcyclohex-3-en-1-yl)tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene.

Molecular Properties

Compound Name5-butyl-9-(4,6-dimethylcyclohex-3-en-1-yl)tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene
PubChem CID58674185
Molecular FormulaC27H34
Molecular Weight358.57 g/mol
Exact Mass358.27
IUPAC Name5-butyl-9-(4,6-dimethylcyclohex-3-en-1-yl)tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene
SMILESCCCCc1ccc2c(c1)CC(C1CC=C(C)CC1C)Cc1ccccc1-2
InChIInChI=1S/C27H34/c1-4-5-8-21-12-14-27-23(16-21)18-24(17-22-9-6-7-10-26(22)27)25-13-11-19(2)15-20(25)3/h6-7,9-12,14,16,20,24-25H,4-5,8,13,15,17-18H2,1-3H3
InChIKeyPGEXTUGLPHSEQZ-UHFFFAOYSA-N
XLogP7.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.57
LogP ≤ 57.40
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 5-butyl-9-(4,6-dimethylcyclohex-3-en-1-yl)tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene?
The IUPAC name of 5-butyl-9-(4,6-dimethylcyclohex-3-en-1-yl)tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene (CID 58674185) is 5-butyl-9-(4,6-dimethylcyclohex-3-en-1-yl)tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene.
What is the SMILES notation for 5-butyl-9-(4,6-dimethylcyclohex-3-en-1-yl)tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene?
The canonical SMILES for 5-butyl-9-(4,6-dimethylcyclohex-3-en-1-yl)tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene is CCCCc1ccc2c(c1)CC(C1CC=C(C)CC1C)Cc1ccccc1-2.
What is the InChIKey of 5-butyl-9-(4,6-dimethylcyclohex-3-en-1-yl)tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene?
The InChIKey is PGEXTUGLPHSEQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34/c1-4-5-8-21-12-14-27-23(16-21)18-24(17-22-9-6-7-10-26(22)27)25-13-11-19(2)15-20(25)3/h6-7,9-12,14,16,20,24-25H,4-5,8,13,15,17-18H2,1-3H3.
What are the key properties of 5-butyl-9-(4,6-dimethylcyclohex-3-en-1-yl)tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene?
5-butyl-9-(4,6-dimethylcyclohex-3-en-1-yl)tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene has a molecular weight of 358.57 g/mol, XLogP of 7.40, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-9-(4,6-dimethylcyclohex-3-en-1-yl)tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene is sourced from PubChem (CID 58674185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).