methyl 3-(3-methylcyclohexa-2,4-dien-1-yl)oxypropanoate

C11H16O3 — CID 89383763

IUPACmethyl 3-(3-methylcyclohexa-2,4-dien-1-yl)oxypropanoate
SMILESCOC(=O)CCOC1C=C(C)C=CC1
InChIInChI=1S/C11H16O3/c1-9-4-3-5-10(8-9)14-7-6-11(12)13-2/h3-4,8,10H,5-7H2,1-2H3
InChIKeyJOGMJMLYORLVEH-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.84
Rot. Bonds4

About methyl 3-(3-methylcyclohexa-2,4-dien-1-yl)oxypropanoate

methyl 3-(3-methylcyclohexa-2,4-dien-1-yl)oxypropanoate (PubChem CID 89383763) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is methyl 3-(3-methylcyclohexa-2,4-dien-1-yl)oxypropanoate.

Molecular Properties

Compound Namemethyl 3-(3-methylcyclohexa-2,4-dien-1-yl)oxypropanoate
PubChem CID89383763
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Namemethyl 3-(3-methylcyclohexa-2,4-dien-1-yl)oxypropanoate
SMILESCOC(=O)CCOC1C=C(C)C=CC1
InChIInChI=1S/C11H16O3/c1-9-4-3-5-10(8-9)14-7-6-11(12)13-2/h3-4,8,10H,5-7H2,1-2H3
InChIKeyJOGMJMLYORLVEH-UHFFFAOYSA-N
XLogP1.84
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-methylcyclohexa-2,4-dien-1-yl)oxypropanoate?
The IUPAC name of methyl 3-(3-methylcyclohexa-2,4-dien-1-yl)oxypropanoate (CID 89383763) is methyl 3-(3-methylcyclohexa-2,4-dien-1-yl)oxypropanoate.
What is the SMILES notation for methyl 3-(3-methylcyclohexa-2,4-dien-1-yl)oxypropanoate?
The canonical SMILES for methyl 3-(3-methylcyclohexa-2,4-dien-1-yl)oxypropanoate is COC(=O)CCOC1C=C(C)C=CC1.
What is the InChIKey of methyl 3-(3-methylcyclohexa-2,4-dien-1-yl)oxypropanoate?
The InChIKey is JOGMJMLYORLVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-9-4-3-5-10(8-9)14-7-6-11(12)13-2/h3-4,8,10H,5-7H2,1-2H3.
What are the key properties of methyl 3-(3-methylcyclohexa-2,4-dien-1-yl)oxypropanoate?
methyl 3-(3-methylcyclohexa-2,4-dien-1-yl)oxypropanoate has a molecular weight of 196.25 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-methylcyclohexa-2,4-dien-1-yl)oxypropanoate is sourced from PubChem (CID 89383763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).