2-[5-(3-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-methylpent-1-en-3-yl]-2-methyl-1,3-dioxolane

C19H26O3 — CID 134840931

IUPAC2-[5-(3-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-methylpent-1-en-3-yl]-2-methyl-1,3-dioxolane
SMILESC=C(C)C(CCC1Cc2cc(OC)ccc21)C1(C)OCCO1
InChIInChI=1S/C19H26O3/c1-13(2)18(19(3)21-9-10-22-19)8-5-14-11-15-12-16(20-4)6-7-17(14)15/h6-7,12,14,18H,1,5,8-11H2,2-4H3
InChIKeyGTTHHMOIEJIVGR-UHFFFAOYSA-N
MW302.41 g/mol
LogP4.07
Rot. Bonds6

About 2-[5-(3-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-methylpent-1-en-3-yl]-2-methyl-1,3-dioxolane

2-[5-(3-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-methylpent-1-en-3-yl]-2-methyl-1,3-dioxolane (PubChem CID 134840931) has the molecular formula C19H26O3 and a molecular weight of 302.41 g/mol. Its IUPAC name is 2-[5-(3-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-methylpent-1-en-3-yl]-2-methyl-1,3-dioxolane.

Molecular Properties

Compound Name2-[5-(3-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-methylpent-1-en-3-yl]-2-methyl-1,3-dioxolane
PubChem CID134840931
Molecular FormulaC19H26O3
Molecular Weight302.41 g/mol
Exact Mass302.19
IUPAC Name2-[5-(3-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-methylpent-1-en-3-yl]-2-methyl-1,3-dioxolane
SMILESC=C(C)C(CCC1Cc2cc(OC)ccc21)C1(C)OCCO1
InChIInChI=1S/C19H26O3/c1-13(2)18(19(3)21-9-10-22-19)8-5-14-11-15-12-16(20-4)6-7-17(14)15/h6-7,12,14,18H,1,5,8-11H2,2-4H3
InChIKeyGTTHHMOIEJIVGR-UHFFFAOYSA-N
XLogP4.07
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-[5-(3-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-methylpent-1-en-3-yl]-2-methyl-1,3-dioxolane?
The IUPAC name of 2-[5-(3-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-methylpent-1-en-3-yl]-2-methyl-1,3-dioxolane (CID 134840931) is 2-[5-(3-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-methylpent-1-en-3-yl]-2-methyl-1,3-dioxolane.
What is the SMILES notation for 2-[5-(3-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-methylpent-1-en-3-yl]-2-methyl-1,3-dioxolane?
The canonical SMILES for 2-[5-(3-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-methylpent-1-en-3-yl]-2-methyl-1,3-dioxolane is C=C(C)C(CCC1Cc2cc(OC)ccc21)C1(C)OCCO1.
What is the InChIKey of 2-[5-(3-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-methylpent-1-en-3-yl]-2-methyl-1,3-dioxolane?
The InChIKey is GTTHHMOIEJIVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O3/c1-13(2)18(19(3)21-9-10-22-19)8-5-14-11-15-12-16(20-4)6-7-17(14)15/h6-7,12,14,18H,1,5,8-11H2,2-4H3.
What are the key properties of 2-[5-(3-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-methylpent-1-en-3-yl]-2-methyl-1,3-dioxolane?
2-[5-(3-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-methylpent-1-en-3-yl]-2-methyl-1,3-dioxolane has a molecular weight of 302.41 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-methylpent-1-en-3-yl]-2-methyl-1,3-dioxolane is sourced from PubChem (CID 134840931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).