8-[4-(4-methylphenyl)cyclohex-3-en-1-yl]-1,4-dioxaspiro[4.5]decane

C21H28O2 — CID 91980675

IUPAC8-[4-(4-methylphenyl)cyclohex-3-en-1-yl]-1,4-dioxaspiro[4.5]decane
SMILESCc1ccc(C2=CCC(C3CCC4(CC3)OCCO4)CC2)cc1
InChIInChI=1S/C21H28O2/c1-16-2-4-17(5-3-16)18-6-8-19(9-7-18)20-10-12-21(13-11-20)22-14-15-23-21/h2-6,19-20H,7-15H2,1H3
InChIKeyBSEAXOKTPOWGRM-UHFFFAOYSA-N
MW312.45 g/mol
LogP5.11
Rot. Bonds2

About 8-[4-(4-methylphenyl)cyclohex-3-en-1-yl]-1,4-dioxaspiro[4.5]decane

8-[4-(4-methylphenyl)cyclohex-3-en-1-yl]-1,4-dioxaspiro[4.5]decane (PubChem CID 91980675) has the molecular formula C21H28O2 and a molecular weight of 312.45 g/mol. Its IUPAC name is 8-[4-(4-methylphenyl)cyclohex-3-en-1-yl]-1,4-dioxaspiro[4.5]decane.

Molecular Properties

Compound Name8-[4-(4-methylphenyl)cyclohex-3-en-1-yl]-1,4-dioxaspiro[4.5]decane
PubChem CID91980675
Molecular FormulaC21H28O2
Molecular Weight312.45 g/mol
Exact Mass312.21
IUPAC Name8-[4-(4-methylphenyl)cyclohex-3-en-1-yl]-1,4-dioxaspiro[4.5]decane
SMILESCc1ccc(C2=CCC(C3CCC4(CC3)OCCO4)CC2)cc1
InChIInChI=1S/C21H28O2/c1-16-2-4-17(5-3-16)18-6-8-19(9-7-18)20-10-12-21(13-11-20)22-14-15-23-21/h2-6,19-20H,7-15H2,1H3
InChIKeyBSEAXOKTPOWGRM-UHFFFAOYSA-N
XLogP5.11
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.45
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-[4-(4-methylphenyl)cyclohex-3-en-1-yl]-1,4-dioxaspiro[4.5]decane?
The IUPAC name of 8-[4-(4-methylphenyl)cyclohex-3-en-1-yl]-1,4-dioxaspiro[4.5]decane (CID 91980675) is 8-[4-(4-methylphenyl)cyclohex-3-en-1-yl]-1,4-dioxaspiro[4.5]decane.
What is the SMILES notation for 8-[4-(4-methylphenyl)cyclohex-3-en-1-yl]-1,4-dioxaspiro[4.5]decane?
The canonical SMILES for 8-[4-(4-methylphenyl)cyclohex-3-en-1-yl]-1,4-dioxaspiro[4.5]decane is Cc1ccc(C2=CCC(C3CCC4(CC3)OCCO4)CC2)cc1.
What is the InChIKey of 8-[4-(4-methylphenyl)cyclohex-3-en-1-yl]-1,4-dioxaspiro[4.5]decane?
The InChIKey is BSEAXOKTPOWGRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O2/c1-16-2-4-17(5-3-16)18-6-8-19(9-7-18)20-10-12-21(13-11-20)22-14-15-23-21/h2-6,19-20H,7-15H2,1H3.
What are the key properties of 8-[4-(4-methylphenyl)cyclohex-3-en-1-yl]-1,4-dioxaspiro[4.5]decane?
8-[4-(4-methylphenyl)cyclohex-3-en-1-yl]-1,4-dioxaspiro[4.5]decane has a molecular weight of 312.45 g/mol, XLogP of 5.11, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(4-methylphenyl)cyclohex-3-en-1-yl]-1,4-dioxaspiro[4.5]decane is sourced from PubChem (CID 91980675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).