dimethyl 1,2,3,3a,4,5,5a,6,7,8-decahydro-as-indacene-4,5-dicarboxylate

C16H22O4 — CID 594619

IUPACdimethyl 1,2,3,3a,4,5,5a,6,7,8-decahydro-as-indacene-4,5-dicarboxylate
SMILESCOC(=O)C1C2CCCC2=C2CCCC2C1C(=O)OC
InChIInChI=1S/C16H22O4/c1-19-15(17)13-11-7-3-5-9(11)10-6-4-8-12(10)14(13)16(18)20-2/h11-14H,3-8H2,1-2H3
InChIKeyNMBQQROIHFDZMW-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.48
Rot. Bonds2

About dimethyl 1,2,3,3a,4,5,5a,6,7,8-decahydro-as-indacene-4,5-dicarboxylate

dimethyl 1,2,3,3a,4,5,5a,6,7,8-decahydro-as-indacene-4,5-dicarboxylate (PubChem CID 594619) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is dimethyl 1,2,3,3a,4,5,5a,6,7,8-decahydro-as-indacene-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1,2,3,3a,4,5,5a,6,7,8-decahydro-as-indacene-4,5-dicarboxylate
PubChem CID594619
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Namedimethyl 1,2,3,3a,4,5,5a,6,7,8-decahydro-as-indacene-4,5-dicarboxylate
SMILESCOC(=O)C1C2CCCC2=C2CCCC2C1C(=O)OC
InChIInChI=1S/C16H22O4/c1-19-15(17)13-11-7-3-5-9(11)10-6-4-8-12(10)14(13)16(18)20-2/h11-14H,3-8H2,1-2H3
InChIKeyNMBQQROIHFDZMW-UHFFFAOYSA-N
XLogP2.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 dimethyl 1,2,3,3a,4,5,5a,6,7,8-decahydro-as-indacene-4,5-dicarboxylate?
The IUPAC name of dimethyl 1,2,3,3a,4,5,5a,6,7,8-decahydro-as-indacene-4,5-dicarboxylate (CID 594619) is dimethyl 1,2,3,3a,4,5,5a,6,7,8-decahydro-as-indacene-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 1,2,3,3a,4,5,5a,6,7,8-decahydro-as-indacene-4,5-dicarboxylate?
The canonical SMILES for dimethyl 1,2,3,3a,4,5,5a,6,7,8-decahydro-as-indacene-4,5-dicarboxylate is COC(=O)C1C2CCCC2=C2CCCC2C1C(=O)OC.
What is the InChIKey of dimethyl 1,2,3,3a,4,5,5a,6,7,8-decahydro-as-indacene-4,5-dicarboxylate?
The InChIKey is NMBQQROIHFDZMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-19-15(17)13-11-7-3-5-9(11)10-6-4-8-12(10)14(13)16(18)20-2/h11-14H,3-8H2,1-2H3.
What are the key properties of dimethyl 1,2,3,3a,4,5,5a,6,7,8-decahydro-as-indacene-4,5-dicarboxylate?
dimethyl 1,2,3,3a,4,5,5a,6,7,8-decahydro-as-indacene-4,5-dicarboxylate has a molecular weight of 278.35 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1,2,3,3a,4,5,5a,6,7,8-decahydro-as-indacene-4,5-dicarboxylate is sourced from PubChem (CID 594619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).