1-tert-butyl-3-(3-cyclopenta-1,4-dien-1-ylpentan-3-yl)-5-methoxy-2-prop-2-enoxybenzene

C24H34O2 — CID 18347703

IUPAC1-tert-butyl-3-(3-cyclopenta-1,4-dien-1-ylpentan-3-yl)-5-methoxy-2-prop-2-enoxybenzene
SMILESC=CCOc1c(C(C)(C)C)cc(OC)cc1C(CC)(CC)C1=CCC=C1
InChIInChI=1S/C24H34O2/c1-8-15-26-22-20(23(4,5)6)16-19(25-7)17-21(22)24(9-2,10-3)18-13-11-12-14-18/h8,11,13-14,16-17H,1,9-10,12,15H2,2-7H3
InChIKeyKIBJRSFELCPPRZ-UHFFFAOYSA-N
MW354.53 g/mol
LogP6.50
Rot. Bonds8

About 1-tert-butyl-3-(3-cyclopenta-1,4-dien-1-ylpentan-3-yl)-5-methoxy-2-prop-2-enoxybenzene

1-tert-butyl-3-(3-cyclopenta-1,4-dien-1-ylpentan-3-yl)-5-methoxy-2-prop-2-enoxybenzene (PubChem CID 18347703) has the molecular formula C24H34O2 and a molecular weight of 354.53 g/mol. Its IUPAC name is 1-tert-butyl-3-(3-cyclopenta-1,4-dien-1-ylpentan-3-yl)-5-methoxy-2-prop-2-enoxybenzene.

Molecular Properties

Compound Name1-tert-butyl-3-(3-cyclopenta-1,4-dien-1-ylpentan-3-yl)-5-methoxy-2-prop-2-enoxybenzene
PubChem CID18347703
Molecular FormulaC24H34O2
Molecular Weight354.53 g/mol
Exact Mass354.26
IUPAC Name1-tert-butyl-3-(3-cyclopenta-1,4-dien-1-ylpentan-3-yl)-5-methoxy-2-prop-2-enoxybenzene
SMILESC=CCOc1c(C(C)(C)C)cc(OC)cc1C(CC)(CC)C1=CCC=C1
InChIInChI=1S/C24H34O2/c1-8-15-26-22-20(23(4,5)6)16-19(25-7)17-21(22)24(9-2,10-3)18-13-11-12-14-18/h8,11,13-14,16-17H,1,9-10,12,15H2,2-7H3
InChIKeyKIBJRSFELCPPRZ-UHFFFAOYSA-N
XLogP6.50
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.53
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-tert-butyl-3-(3-cyclopenta-1,4-dien-1-ylpentan-3-yl)-5-methoxy-2-prop-2-enoxybenzene?
The IUPAC name of 1-tert-butyl-3-(3-cyclopenta-1,4-dien-1-ylpentan-3-yl)-5-methoxy-2-prop-2-enoxybenzene (CID 18347703) is 1-tert-butyl-3-(3-cyclopenta-1,4-dien-1-ylpentan-3-yl)-5-methoxy-2-prop-2-enoxybenzene.
What is the SMILES notation for 1-tert-butyl-3-(3-cyclopenta-1,4-dien-1-ylpentan-3-yl)-5-methoxy-2-prop-2-enoxybenzene?
The canonical SMILES for 1-tert-butyl-3-(3-cyclopenta-1,4-dien-1-ylpentan-3-yl)-5-methoxy-2-prop-2-enoxybenzene is C=CCOc1c(C(C)(C)C)cc(OC)cc1C(CC)(CC)C1=CCC=C1.
What is the InChIKey of 1-tert-butyl-3-(3-cyclopenta-1,4-dien-1-ylpentan-3-yl)-5-methoxy-2-prop-2-enoxybenzene?
The InChIKey is KIBJRSFELCPPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O2/c1-8-15-26-22-20(23(4,5)6)16-19(25-7)17-21(22)24(9-2,10-3)18-13-11-12-14-18/h8,11,13-14,16-17H,1,9-10,12,15H2,2-7H3.
What are the key properties of 1-tert-butyl-3-(3-cyclopenta-1,4-dien-1-ylpentan-3-yl)-5-methoxy-2-prop-2-enoxybenzene?
1-tert-butyl-3-(3-cyclopenta-1,4-dien-1-ylpentan-3-yl)-5-methoxy-2-prop-2-enoxybenzene has a molecular weight of 354.53 g/mol, XLogP of 6.50, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(3-cyclopenta-1,4-dien-1-ylpentan-3-yl)-5-methoxy-2-prop-2-enoxybenzene is sourced from PubChem (CID 18347703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).