(3Z)-3-butylidene-6-methyl-6-propylspiro[4,5,5a,7a-tetrahydrocyclobuta[g][2]benzofuran-7,3'-4,5-dihydro-2-benzofuran]-1,1'-dione

C25H30O4 — CID 59146381

IUPAC(3Z)-3-butylidene-6-methyl-6-propylspiro[4,5,5a,7a-tetrahydrocyclobuta[g][2]benzofuran-7,3'-4,5-dihydro-2-benzofuran]-1,1'-dione
SMILESCCC/C=C1\OC(=O)C2=C1CCC1C2C2(OC(=O)C3=C2CCC=C3)C1(C)CCC
InChIInChI=1S/C25H30O4/c1-4-6-11-19-16-12-13-18-21(20(16)23(27)28-19)25(24(18,3)14-5-2)17-10-8-7-9-15(17)22(26)29-25/h7,9,11,18,21H,4-6,8,10,12-14H2,1-3H3/b19-11-
InChIKeyGDVNIRIDNYBMQI-ODLFYWEKSA-N
MW394.51 g/mol
LogP5.31
Rot. Bonds4

About (3Z)-3-butylidene-6-methyl-6-propylspiro[4,5,5a,7a-tetrahydrocyclobuta[g][2]benzofuran-7,3'-4,5-dihydro-2-benzofuran]-1,1'-dione

(3Z)-3-butylidene-6-methyl-6-propylspiro[4,5,5a,7a-tetrahydrocyclobuta[g][2]benzofuran-7,3'-4,5-dihydro-2-benzofuran]-1,1'-dione (PubChem CID 59146381) has the molecular formula C25H30O4 and a molecular weight of 394.51 g/mol. Its IUPAC name is (3Z)-3-butylidene-6-methyl-6-propylspiro[4,5,5a,7a-tetrahydrocyclobuta[g][2]benzofuran-7,3'-4,5-dihydro-2-benzofuran]-1,1'-dione.

Molecular Properties

Compound Name(3Z)-3-butylidene-6-methyl-6-propylspiro[4,5,5a,7a-tetrahydrocyclobuta[g][2]benzofuran-7,3'-4,5-dihydro-2-benzofuran]-1,1'-dione
PubChem CID59146381
Molecular FormulaC25H30O4
Molecular Weight394.51 g/mol
Exact Mass394.21
IUPAC Name(3Z)-3-butylidene-6-methyl-6-propylspiro[4,5,5a,7a-tetrahydrocyclobuta[g][2]benzofuran-7,3'-4,5-dihydro-2-benzofuran]-1,1'-dione
SMILESCCC/C=C1\OC(=O)C2=C1CCC1C2C2(OC(=O)C3=C2CCC=C3)C1(C)CCC
InChIInChI=1S/C25H30O4/c1-4-6-11-19-16-12-13-18-21(20(16)23(27)28-19)25(24(18,3)14-5-2)17-10-8-7-9-15(17)22(26)29-25/h7,9,11,18,21H,4-6,8,10,12-14H2,1-3H3/b19-11-
InChIKeyGDVNIRIDNYBMQI-ODLFYWEKSA-N
XLogP5.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.51
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3Z)-3-butylidene-6-methyl-6-propylspiro[4,5,5a,7a-tetrahydrocyclobuta[g][2]benzofuran-7,3'-4,5-dihydro-2-benzofuran]-1,1'-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-butylidene-6-methyl-6-propylspiro[4,5,5a,7a-tetrahydrocyclobuta[g][2]benzofuran-7,3'-4,5-dihydro-2-benzofuran]-1,1'-dione?
The IUPAC name of (3Z)-3-butylidene-6-methyl-6-propylspiro[4,5,5a,7a-tetrahydrocyclobuta[g][2]benzofuran-7,3'-4,5-dihydro-2-benzofuran]-1,1'-dione (CID 59146381) is (3Z)-3-butylidene-6-methyl-6-propylspiro[4,5,5a,7a-tetrahydrocyclobuta[g][2]benzofuran-7,3'-4,5-dihydro-2-benzofuran]-1,1'-dione.
What is the SMILES notation for (3Z)-3-butylidene-6-methyl-6-propylspiro[4,5,5a,7a-tetrahydrocyclobuta[g][2]benzofuran-7,3'-4,5-dihydro-2-benzofuran]-1,1'-dione?
The canonical SMILES for (3Z)-3-butylidene-6-methyl-6-propylspiro[4,5,5a,7a-tetrahydrocyclobuta[g][2]benzofuran-7,3'-4,5-dihydro-2-benzofuran]-1,1'-dione is CCC/C=C1\OC(=O)C2=C1CCC1C2C2(OC(=O)C3=C2CCC=C3)C1(C)CCC.
What is the InChIKey of (3Z)-3-butylidene-6-methyl-6-propylspiro[4,5,5a,7a-tetrahydrocyclobuta[g][2]benzofuran-7,3'-4,5-dihydro-2-benzofuran]-1,1'-dione?
The InChIKey is GDVNIRIDNYBMQI-ODLFYWEKSA-N. The full InChI is InChI=1S/C25H30O4/c1-4-6-11-19-16-12-13-18-21(20(16)23(27)28-19)25(24(18,3)14-5-2)17-10-8-7-9-15(17)22(26)29-25/h7,9,11,18,21H,4-6,8,10,12-14H2,1-3H3/b19-11-.
What are the key properties of (3Z)-3-butylidene-6-methyl-6-propylspiro[4,5,5a,7a-tetrahydrocyclobuta[g][2]benzofuran-7,3'-4,5-dihydro-2-benzofuran]-1,1'-dione?
(3Z)-3-butylidene-6-methyl-6-propylspiro[4,5,5a,7a-tetrahydrocyclobuta[g][2]benzofuran-7,3'-4,5-dihydro-2-benzofuran]-1,1'-dione has a molecular weight of 394.51 g/mol, XLogP of 5.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-butylidene-6-methyl-6-propylspiro[4,5,5a,7a-tetrahydrocyclobuta[g][2]benzofuran-7,3'-4,5-dihydro-2-benzofuran]-1,1'-dione is sourced from PubChem (CID 59146381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).