methyl 7-methylidene-3,4,5,6-tetrahydro-2H-indene-3a-carboxylate

C12H16O2 — CID 13479340

IUPACmethyl 7-methylidene-3,4,5,6-tetrahydro-2H-indene-3a-carboxylate
SMILESC=C1CCCC2(C(=O)OC)CCC=C12
InChIInChI=1S/C12H16O2/c1-9-5-3-7-12(11(13)14-2)8-4-6-10(9)12/h6H,1,3-5,7-8H2,2H3
InChIKeyAVDNLJVHSPRXQE-UHFFFAOYSA-N
MW192.26 g/mol
LogP2.61
Rot. Bonds1

About methyl 7-methylidene-3,4,5,6-tetrahydro-2H-indene-3a-carboxylate

methyl 7-methylidene-3,4,5,6-tetrahydro-2H-indene-3a-carboxylate (PubChem CID 13479340) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is methyl 7-methylidene-3,4,5,6-tetrahydro-2H-indene-3a-carboxylate.

Molecular Properties

Compound Namemethyl 7-methylidene-3,4,5,6-tetrahydro-2H-indene-3a-carboxylate
PubChem CID13479340
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Namemethyl 7-methylidene-3,4,5,6-tetrahydro-2H-indene-3a-carboxylate
SMILESC=C1CCCC2(C(=O)OC)CCC=C12
InChIInChI=1S/C12H16O2/c1-9-5-3-7-12(11(13)14-2)8-4-6-10(9)12/h6H,1,3-5,7-8H2,2H3
InChIKeyAVDNLJVHSPRXQE-UHFFFAOYSA-N
XLogP2.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 7-methylidene-3,4,5,6-tetrahydro-2H-indene-3a-carboxylate?
The IUPAC name of methyl 7-methylidene-3,4,5,6-tetrahydro-2H-indene-3a-carboxylate (CID 13479340) is methyl 7-methylidene-3,4,5,6-tetrahydro-2H-indene-3a-carboxylate.
What is the SMILES notation for methyl 7-methylidene-3,4,5,6-tetrahydro-2H-indene-3a-carboxylate?
The canonical SMILES for methyl 7-methylidene-3,4,5,6-tetrahydro-2H-indene-3a-carboxylate is C=C1CCCC2(C(=O)OC)CCC=C12.
What is the InChIKey of methyl 7-methylidene-3,4,5,6-tetrahydro-2H-indene-3a-carboxylate?
The InChIKey is AVDNLJVHSPRXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2/c1-9-5-3-7-12(11(13)14-2)8-4-6-10(9)12/h6H,1,3-5,7-8H2,2H3.
What are the key properties of methyl 7-methylidene-3,4,5,6-tetrahydro-2H-indene-3a-carboxylate?
methyl 7-methylidene-3,4,5,6-tetrahydro-2H-indene-3a-carboxylate has a molecular weight of 192.26 g/mol, XLogP of 2.61, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-methylidene-3,4,5,6-tetrahydro-2H-indene-3a-carboxylate is sourced from PubChem (CID 13479340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).