(3Z,4E)-3,4-dibenzylidene-1-oxaspiro[4.5]decane

C23H24O — CID 134982477

IUPAC(3Z,4E)-3,4-dibenzylidene-1-oxaspiro[4.5]decane
SMILESC(=C1\COC2(CCCCC2)\C1=C\c1ccccc1)\c1ccccc1
InChIInChI=1S/C23H24O/c1-4-10-19(11-5-1)16-21-18-24-23(14-8-3-9-15-23)22(21)17-20-12-6-2-7-13-20/h1-2,4-7,10-13,16-17H,3,8-9,14-15,18H2/b21-16+,22-17+
InChIKeyVPAWFPCOHHGAPQ-LPFJTETCSA-N
MW316.44 g/mol
LogP5.89
Rot. Bonds2

About (3Z,4E)-3,4-dibenzylidene-1-oxaspiro[4.5]decane

(3Z,4E)-3,4-dibenzylidene-1-oxaspiro[4.5]decane (PubChem CID 134982477) has the molecular formula C23H24O and a molecular weight of 316.44 g/mol. Its IUPAC name is (3Z,4E)-3,4-dibenzylidene-1-oxaspiro[4.5]decane.

Molecular Properties

Compound Name(3Z,4E)-3,4-dibenzylidene-1-oxaspiro[4.5]decane
PubChem CID134982477
Molecular FormulaC23H24O
Molecular Weight316.44 g/mol
Exact Mass316.18
IUPAC Name(3Z,4E)-3,4-dibenzylidene-1-oxaspiro[4.5]decane
SMILESC(=C1\COC2(CCCCC2)\C1=C\c1ccccc1)\c1ccccc1
InChIInChI=1S/C23H24O/c1-4-10-19(11-5-1)16-21-18-24-23(14-8-3-9-15-23)22(21)17-20-12-6-2-7-13-20/h1-2,4-7,10-13,16-17H,3,8-9,14-15,18H2/b21-16+,22-17+
InChIKeyVPAWFPCOHHGAPQ-LPFJTETCSA-N
XLogP5.89
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.44
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3Z,4E)-3,4-dibenzylidene-1-oxaspiro[4.5]decane?
The IUPAC name of (3Z,4E)-3,4-dibenzylidene-1-oxaspiro[4.5]decane (CID 134982477) is (3Z,4E)-3,4-dibenzylidene-1-oxaspiro[4.5]decane.
What is the SMILES notation for (3Z,4E)-3,4-dibenzylidene-1-oxaspiro[4.5]decane?
The canonical SMILES for (3Z,4E)-3,4-dibenzylidene-1-oxaspiro[4.5]decane is C(=C1\COC2(CCCCC2)\C1=C\c1ccccc1)\c1ccccc1.
What is the InChIKey of (3Z,4E)-3,4-dibenzylidene-1-oxaspiro[4.5]decane?
The InChIKey is VPAWFPCOHHGAPQ-LPFJTETCSA-N. The full InChI is InChI=1S/C23H24O/c1-4-10-19(11-5-1)16-21-18-24-23(14-8-3-9-15-23)22(21)17-20-12-6-2-7-13-20/h1-2,4-7,10-13,16-17H,3,8-9,14-15,18H2/b21-16+,22-17+.
What are the key properties of (3Z,4E)-3,4-dibenzylidene-1-oxaspiro[4.5]decane?
(3Z,4E)-3,4-dibenzylidene-1-oxaspiro[4.5]decane has a molecular weight of 316.44 g/mol, XLogP of 5.89, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,4E)-3,4-dibenzylidene-1-oxaspiro[4.5]decane is sourced from PubChem (CID 134982477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).