methyl 2-(3,4,5-trimethoxy-6-methylidenecyclohexa-2,4-dien-1-yl)acetate

C13H18O5 — CID 139765825

IUPACmethyl 2-(3,4,5-trimethoxy-6-methylidenecyclohexa-2,4-dien-1-yl)acetate
SMILESC=C1C(OC)=C(OC)C(OC)=CC1CC(=O)OC
InChIInChI=1S/C13H18O5/c1-8-9(7-11(14)16-3)6-10(15-2)13(18-5)12(8)17-4/h6,9H,1,7H2,2-5H3
InChIKeyIKLBAHFVHXRQRB-UHFFFAOYSA-N
MW254.28 g/mol
LogP1.77
Rot. Bonds5

About methyl 2-(3,4,5-trimethoxy-6-methylidenecyclohexa-2,4-dien-1-yl)acetate

methyl 2-(3,4,5-trimethoxy-6-methylidenecyclohexa-2,4-dien-1-yl)acetate (PubChem CID 139765825) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is methyl 2-(3,4,5-trimethoxy-6-methylidenecyclohexa-2,4-dien-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(3,4,5-trimethoxy-6-methylidenecyclohexa-2,4-dien-1-yl)acetate
PubChem CID139765825
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Namemethyl 2-(3,4,5-trimethoxy-6-methylidenecyclohexa-2,4-dien-1-yl)acetate
SMILESC=C1C(OC)=C(OC)C(OC)=CC1CC(=O)OC
InChIInChI=1S/C13H18O5/c1-8-9(7-11(14)16-3)6-10(15-2)13(18-5)12(8)17-4/h6,9H,1,7H2,2-5H3
InChIKeyIKLBAHFVHXRQRB-UHFFFAOYSA-N
XLogP1.77
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,4,5-trimethoxy-6-methylidenecyclohexa-2,4-dien-1-yl)acetate?
The IUPAC name of methyl 2-(3,4,5-trimethoxy-6-methylidenecyclohexa-2,4-dien-1-yl)acetate (CID 139765825) is methyl 2-(3,4,5-trimethoxy-6-methylidenecyclohexa-2,4-dien-1-yl)acetate.
What is the SMILES notation for methyl 2-(3,4,5-trimethoxy-6-methylidenecyclohexa-2,4-dien-1-yl)acetate?
The canonical SMILES for methyl 2-(3,4,5-trimethoxy-6-methylidenecyclohexa-2,4-dien-1-yl)acetate is C=C1C(OC)=C(OC)C(OC)=CC1CC(=O)OC.
What is the InChIKey of methyl 2-(3,4,5-trimethoxy-6-methylidenecyclohexa-2,4-dien-1-yl)acetate?
The InChIKey is IKLBAHFVHXRQRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5/c1-8-9(7-11(14)16-3)6-10(15-2)13(18-5)12(8)17-4/h6,9H,1,7H2,2-5H3.
What are the key properties of methyl 2-(3,4,5-trimethoxy-6-methylidenecyclohexa-2,4-dien-1-yl)acetate?
methyl 2-(3,4,5-trimethoxy-6-methylidenecyclohexa-2,4-dien-1-yl)acetate has a molecular weight of 254.28 g/mol, XLogP of 1.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,4,5-trimethoxy-6-methylidenecyclohexa-2,4-dien-1-yl)acetate is sourced from PubChem (CID 139765825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).