diethyl 3-methylidene-2-octyl-2H-indene-1,1-dicarboxylate

C24H34O4 — CID 10407837

IUPACdiethyl 3-methylidene-2-octyl-2H-indene-1,1-dicarboxylate
SMILESC=C1c2ccccc2C(C(=O)OCC)(C(=O)OCC)C1CCCCCCCC
InChIInChI=1S/C24H34O4/c1-5-8-9-10-11-12-16-20-18(4)19-15-13-14-17-21(19)24(20,22(25)27-6-2)23(26)28-7-3/h13-15,17,20H,4-12,16H2,1-3H3
InChIKeyMEEBFXZWJRWDLR-UHFFFAOYSA-N
MW386.53 g/mol
LogP5.44
Rot. Bonds11

About diethyl 3-methylidene-2-octyl-2H-indene-1,1-dicarboxylate

diethyl 3-methylidene-2-octyl-2H-indene-1,1-dicarboxylate (PubChem CID 10407837) has the molecular formula C24H34O4 and a molecular weight of 386.53 g/mol. Its IUPAC name is diethyl 3-methylidene-2-octyl-2H-indene-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-methylidene-2-octyl-2H-indene-1,1-dicarboxylate
PubChem CID10407837
Molecular FormulaC24H34O4
Molecular Weight386.53 g/mol
Exact Mass386.25
IUPAC Namediethyl 3-methylidene-2-octyl-2H-indene-1,1-dicarboxylate
SMILESC=C1c2ccccc2C(C(=O)OCC)(C(=O)OCC)C1CCCCCCCC
InChIInChI=1S/C24H34O4/c1-5-8-9-10-11-12-16-20-18(4)19-15-13-14-17-21(19)24(20,22(25)27-6-2)23(26)28-7-3/h13-15,17,20H,4-12,16H2,1-3H3
InChIKeyMEEBFXZWJRWDLR-UHFFFAOYSA-N
XLogP5.44
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.53
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 9-hydroxyfluorene-9-carboxylate
CID 139070715
dipentyl fluorene-9,9-dicarboxylate
CID 126715860
butyl 9-hydroxyfluorene-9-carboxylate;silver
CID 122424754
ethyl 2-(9,9-dioctylfluoren-2-yl)benzoate
CID 67476761
diethyl (1R)-3-methylidene-1-(nitromethyl)-1H-indene-2,2-dicarboxylate
CID 132501368
9,9-di(docosyl)fluorene
CID 22568526
9,9-didecylfluorene
CID 5135289
9-nonyl-9H-fluorene
CID 22568532
1-[9-(ethoxymethyl)fluoren-9-yl]nonan-1-one
CID 67498552
methyl 3-(9-octylfluoren-9-yl)propanoate
CID 58637208
diethyl 4-hexyl-1H-naphthalene-2,2-dicarboxylate
CID 15005133
diethyl (2S)-2-heptylcyclopropane-1,1-dicarboxylate
CID 68664186

Frequently Asked Questions

What is the IUPAC name of diethyl 3-methylidene-2-octyl-2H-indene-1,1-dicarboxylate?
The IUPAC name of diethyl 3-methylidene-2-octyl-2H-indene-1,1-dicarboxylate (CID 10407837) is diethyl 3-methylidene-2-octyl-2H-indene-1,1-dicarboxylate.
What is the SMILES notation for diethyl 3-methylidene-2-octyl-2H-indene-1,1-dicarboxylate?
The canonical SMILES for diethyl 3-methylidene-2-octyl-2H-indene-1,1-dicarboxylate is C=C1c2ccccc2C(C(=O)OCC)(C(=O)OCC)C1CCCCCCCC.
What is the InChIKey of diethyl 3-methylidene-2-octyl-2H-indene-1,1-dicarboxylate?
The InChIKey is MEEBFXZWJRWDLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O4/c1-5-8-9-10-11-12-16-20-18(4)19-15-13-14-17-21(19)24(20,22(25)27-6-2)23(26)28-7-3/h13-15,17,20H,4-12,16H2,1-3H3.
What are the key properties of diethyl 3-methylidene-2-octyl-2H-indene-1,1-dicarboxylate?
diethyl 3-methylidene-2-octyl-2H-indene-1,1-dicarboxylate has a molecular weight of 386.53 g/mol, XLogP of 5.44, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-methylidene-2-octyl-2H-indene-1,1-dicarboxylate is sourced from PubChem (CID 10407837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).