3-[9-(dimethylamino)-3-prop-2-enyl-1,5-dioxaspiro[5.5]undecan-9-yl]phenol

C20H29NO3 — CID 12681800

IUPAC3-[9-(dimethylamino)-3-prop-2-enyl-1,5-dioxaspiro[5.5]undecan-9-yl]phenol
SMILESC=CCC1COC2(CCC(c3cccc(O)c3)(N(C)C)CC2)OC1
InChIInChI=1S/C20H29NO3/c1-4-6-16-14-23-20(24-15-16)11-9-19(10-12-20,21(2)3)17-7-5-8-18(22)13-17/h4-5,7-8,13,16,22H,1,6,9-12,14-15H2,2-3H3
InChIKeyLKCRJLITKJXWSG-UHFFFAOYSA-N
MW331.46 g/mol
LogP3.66
Rot. Bonds4

About 3-[9-(dimethylamino)-3-prop-2-enyl-1,5-dioxaspiro[5.5]undecan-9-yl]phenol

3-[9-(dimethylamino)-3-prop-2-enyl-1,5-dioxaspiro[5.5]undecan-9-yl]phenol (PubChem CID 12681800) has the molecular formula C20H29NO3 and a molecular weight of 331.46 g/mol. Its IUPAC name is 3-[9-(dimethylamino)-3-prop-2-enyl-1,5-dioxaspiro[5.5]undecan-9-yl]phenol.

Molecular Properties

Compound Name3-[9-(dimethylamino)-3-prop-2-enyl-1,5-dioxaspiro[5.5]undecan-9-yl]phenol
PubChem CID12681800
Molecular FormulaC20H29NO3
Molecular Weight331.46 g/mol
Exact Mass331.21
IUPAC Name3-[9-(dimethylamino)-3-prop-2-enyl-1,5-dioxaspiro[5.5]undecan-9-yl]phenol
SMILESC=CCC1COC2(CCC(c3cccc(O)c3)(N(C)C)CC2)OC1
InChIInChI=1S/C20H29NO3/c1-4-6-16-14-23-20(24-15-16)11-9-19(10-12-20,21(2)3)17-7-5-8-18(22)13-17/h4-5,7-8,13,16,22H,1,6,9-12,14-15H2,2-3H3
InChIKeyLKCRJLITKJXWSG-UHFFFAOYSA-N
XLogP3.66
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 53.66
H-Bond Donors ≤ 51
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 3-[9-(dimethylamino)-3-prop-2-enyl-1,5-dioxaspiro[5.5]undecan-9-yl]phenol?
The IUPAC name of 3-[9-(dimethylamino)-3-prop-2-enyl-1,5-dioxaspiro[5.5]undecan-9-yl]phenol (CID 12681800) is 3-[9-(dimethylamino)-3-prop-2-enyl-1,5-dioxaspiro[5.5]undecan-9-yl]phenol.
What is the SMILES notation for 3-[9-(dimethylamino)-3-prop-2-enyl-1,5-dioxaspiro[5.5]undecan-9-yl]phenol?
The canonical SMILES for 3-[9-(dimethylamino)-3-prop-2-enyl-1,5-dioxaspiro[5.5]undecan-9-yl]phenol is C=CCC1COC2(CCC(c3cccc(O)c3)(N(C)C)CC2)OC1.
What is the InChIKey of 3-[9-(dimethylamino)-3-prop-2-enyl-1,5-dioxaspiro[5.5]undecan-9-yl]phenol?
The InChIKey is LKCRJLITKJXWSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO3/c1-4-6-16-14-23-20(24-15-16)11-9-19(10-12-20,21(2)3)17-7-5-8-18(22)13-17/h4-5,7-8,13,16,22H,1,6,9-12,14-15H2,2-3H3.
What are the key properties of 3-[9-(dimethylamino)-3-prop-2-enyl-1,5-dioxaspiro[5.5]undecan-9-yl]phenol?
3-[9-(dimethylamino)-3-prop-2-enyl-1,5-dioxaspiro[5.5]undecan-9-yl]phenol has a molecular weight of 331.46 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-(dimethylamino)-3-prop-2-enyl-1,5-dioxaspiro[5.5]undecan-9-yl]phenol is sourced from PubChem (CID 12681800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).