ethane;methanamine;4-(9-methyl-2,4-dioxaspiro[5.5]undec-9-en-3-yl)phenol

C19H31NO3 — CID 156644412

IUPACethane;methanamine;4-(9-methyl-2,4-dioxaspiro[5.5]undec-9-en-3-yl)phenol
SMILESCC.CC1=CCC2(CC1)COC(c1ccc(O)cc1)OC2.CN
InChIInChI=1S/C16H20O3.C2H6.CH5N/c1-12-6-8-16(9-7-12)10-18-15(19-11-16)13-2-4-14(17)5-3-13;2*1-2/h2-6,15,17H,7-11H2,1H3;1-2H3;2H2,1H3
InChIKeyQIKHZGUYVQOSSN-UHFFFAOYSA-N
MW321.46 g/mol
LogP4.16
Rot. Bonds1

About ethane;methanamine;4-(9-methyl-2,4-dioxaspiro[5.5]undec-9-en-3-yl)phenol

ethane;methanamine;4-(9-methyl-2,4-dioxaspiro[5.5]undec-9-en-3-yl)phenol (PubChem CID 156644412) has the molecular formula C19H31NO3 and a molecular weight of 321.46 g/mol. Its IUPAC name is ethane;methanamine;4-(9-methyl-2,4-dioxaspiro[5.5]undec-9-en-3-yl)phenol.

Molecular Properties

Compound Nameethane;methanamine;4-(9-methyl-2,4-dioxaspiro[5.5]undec-9-en-3-yl)phenol
PubChem CID156644412
Molecular FormulaC19H31NO3
Molecular Weight321.46 g/mol
Exact Mass321.23
IUPAC Nameethane;methanamine;4-(9-methyl-2,4-dioxaspiro[5.5]undec-9-en-3-yl)phenol
SMILESCC.CC1=CCC2(CC1)COC(c1ccc(O)cc1)OC2.CN
InChIInChI=1S/C16H20O3.C2H6.CH5N/c1-12-6-8-16(9-7-12)10-18-15(19-11-16)13-2-4-14(17)5-3-13;2*1-2/h2-6,15,17H,7-11H2,1H3;1-2H3;2H2,1H3
InChIKeyQIKHZGUYVQOSSN-UHFFFAOYSA-N
XLogP4.16
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.46
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[3-(4-hydroxyphenyl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]phenol
CID 10688797
4-(1,3-dioxetan-2-yl)phenol
CID 57167752
4-(4,4-dimethyl-1,3-oxazolidin-2-yl)phenol
CID 82111994
2-(4-hydroxyphenyl)cyclopentane-1,3-dione
CID 163536929
1-[5-methyl-2-(4-methylphenyl)-1,3-dioxan-5-yl]ethanone
CID 13103206
4-(4-methyl-2,5-dihydrofuran-2-yl)phenol
CID 12508731
5,5-dimethyl-2-(4-methylphenyl)-1,3-dioxepane
CID 139546677
8-(4-methylphenyl)-7,9-dioxa-1-thia-3-azaspiro[4.5]decane-2,4-dione
CID 1216099
9-(4-hydroxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
CID 704566
4-(6,10-dimethyl-2,4,5,11,12-pentazatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraen-8-yl)phenol
CID 137178180
4-(4-hydroxyphenyl)pyrrolidine-2,3,5-trione
CID 91446526
(4S)-5,5-difluoro-4-(4-hydroxyphenyl)-1,3-oxazinan-2-one
CID 171186128

Frequently Asked Questions

What is the IUPAC name of ethane;methanamine;4-(9-methyl-2,4-dioxaspiro[5.5]undec-9-en-3-yl)phenol?
The IUPAC name of ethane;methanamine;4-(9-methyl-2,4-dioxaspiro[5.5]undec-9-en-3-yl)phenol (CID 156644412) is ethane;methanamine;4-(9-methyl-2,4-dioxaspiro[5.5]undec-9-en-3-yl)phenol.
What is the SMILES notation for ethane;methanamine;4-(9-methyl-2,4-dioxaspiro[5.5]undec-9-en-3-yl)phenol?
The canonical SMILES for ethane;methanamine;4-(9-methyl-2,4-dioxaspiro[5.5]undec-9-en-3-yl)phenol is CC.CC1=CCC2(CC1)COC(c1ccc(O)cc1)OC2.CN.
What is the InChIKey of ethane;methanamine;4-(9-methyl-2,4-dioxaspiro[5.5]undec-9-en-3-yl)phenol?
The InChIKey is QIKHZGUYVQOSSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3.C2H6.CH5N/c1-12-6-8-16(9-7-12)10-18-15(19-11-16)13-2-4-14(17)5-3-13;2*1-2/h2-6,15,17H,7-11H2,1H3;1-2H3;2H2,1H3.
What are the key properties of ethane;methanamine;4-(9-methyl-2,4-dioxaspiro[5.5]undec-9-en-3-yl)phenol?
ethane;methanamine;4-(9-methyl-2,4-dioxaspiro[5.5]undec-9-en-3-yl)phenol has a molecular weight of 321.46 g/mol, XLogP of 4.16, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methanamine;4-(9-methyl-2,4-dioxaspiro[5.5]undec-9-en-3-yl)phenol is sourced from PubChem (CID 156644412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).