acetonitrile;1-(4-hydroxy-3-methoxyphenyl)propane-1,2-diol;1-(3-methoxy-4-methylphenyl)propane-1,2-diol;2-methoxy-1-methyl-4-[(E)-prop-1-enyl]benzene;2-methoxy-4-[(E)-prop-1-enyl]phenol

C44H59NO10 — CID 162108513

IUPACacetonitrile;1-(4-hydroxy-3-methoxyphenyl)propane-1,2-diol;1-(3-methoxy-4-methylphenyl)propane-1,2-diol;2-methoxy-1-methyl-4-[(E)-prop-1-enyl]benzene;2-methoxy-4-[(E)-prop-1-enyl]phenol
SMILESC/C=C/c1ccc(C)c(OC)c1.C/C=C/c1ccc(O)c(OC)c1.CC#N.COc1cc(C(O)C(C)O)ccc1C.COc1cc(C(O)C(C)O)ccc1O
InChIInChI=1S/C11H16O3.C11H14O.C10H14O4.C10H12O2.C2H3N/c1-7-4-5-9(6-10(7)14-3)11(13)8(2)12;1-4-5-10-7-6-9(2)11(8-10)12-3;1-6(11)10(13)7-3-4-8(12)9(5-7)14-2;1-3-4-8-5-6-9(11)10(7-8)12-2;1-2-3/h4-6,8,11-13H,1-3H3;4-8H,1-3H3;3-6,10-13H,1-2H3;3-7,11H,1-2H3;1H3/b;5-4+;;4-3+;
InChIKeyZFVFJPOZVHRDPX-RJDIGGIOSA-N
MW761.95 g/mol
LogP8.23
Rot. Bonds10

About acetonitrile;1-(4-hydroxy-3-methoxyphenyl)propane-1,2-diol;1-(3-methoxy-4-methylphenyl)propane-1,2-diol;2-methoxy-1-methyl-4-[(E)-prop-1-enyl]benzene;2-methoxy-4-[(E)-prop-1-enyl]phenol

acetonitrile;1-(4-hydroxy-3-methoxyphenyl)propane-1,2-diol;1-(3-methoxy-4-methylphenyl)propane-1,2-diol;2-methoxy-1-methyl-4-[(E)-prop-1-enyl]benzene;2-methoxy-4-[(E)-prop-1-enyl]phenol (PubChem CID 162108513) has the molecular formula C44H59NO10 and a molecular weight of 761.95 g/mol. Its IUPAC name is acetonitrile;1-(4-hydroxy-3-methoxyphenyl)propane-1,2-diol;1-(3-methoxy-4-methylphenyl)propane-1,2-diol;2-methoxy-1-methyl-4-[(E)-prop-1-enyl]benzene;2-methoxy-4-[(E)-prop-1-enyl]phenol.

Molecular Properties

Compound Nameacetonitrile;1-(4-hydroxy-3-methoxyphenyl)propane-1,2-diol;1-(3-methoxy-4-methylphenyl)propane-1,2-diol;2-methoxy-1-methyl-4-[(E)-prop-1-enyl]benzene;2-methoxy-4-[(E)-prop-1-enyl]phenol
PubChem CID162108513
Molecular FormulaC44H59NO10
Molecular Weight761.95 g/mol
Exact Mass761.41
IUPAC Nameacetonitrile;1-(4-hydroxy-3-methoxyphenyl)propane-1,2-diol;1-(3-methoxy-4-methylphenyl)propane-1,2-diol;2-methoxy-1-methyl-4-[(E)-prop-1-enyl]benzene;2-methoxy-4-[(E)-prop-1-enyl]phenol
SMILESC/C=C/c1ccc(C)c(OC)c1.C/C=C/c1ccc(O)c(OC)c1.CC#N.COc1cc(C(O)C(C)O)ccc1C.COc1cc(C(O)C(C)O)ccc1O
InChIInChI=1S/C11H16O3.C11H14O.C10H14O4.C10H12O2.C2H3N/c1-7-4-5-9(6-10(7)14-3)11(13)8(2)12;1-4-5-10-7-6-9(2)11(8-10)12-3;1-6(11)10(13)7-3-4-8(12)9(5-7)14-2;1-3-4-8-5-6-9(11)10(7-8)12-2;1-2-3/h4-6,8,11-13H,1-3H3;4-8H,1-3H3;3-6,10-13H,1-2H3;3-7,11H,1-2H3;1H3/b;5-4+;;4-3+;
InChIKeyZFVFJPOZVHRDPX-RJDIGGIOSA-N
XLogP8.23
TPSA182.09 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500761.95
LogP ≤ 58.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze acetonitrile;1-(4-hydroxy-3-methoxyphenyl)propane-1,2-diol;1-(3-methoxy-4-methylphenyl)propane-1,2-diol;2-methoxy-1-methyl-4-[(E)-prop-1-enyl]benzene;2-methoxy-4-[(E)-prop-1-enyl]phenol with MolForge

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Related Compounds

1-[3-methoxy-4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]phenyl]propane-1,2-diol
CID 164608626
4-chloro-3,5-dimethylphenol;2-methoxy-4-[(E)-prop-1-enyl]phenol
CID 155412642
3,4-dihydroxy-4-(3-methoxy-4-methylphenyl)butanenitrile
CID 171900901
4-[(E)-3-hydroxybut-1-enyl]-2-methoxyphenol
CID 102548714
3-(3-methoxy-4-methylphenyl)prop-2-enenitrile
CID 68959012
2-methoxy-1-methyl-4-[(E)-3-methylpent-1-enyl]benzene
CID 178114077
2-hydroxyacetamide;2-methoxy-4-prop-1-enylphenol
CID 162206225
4-(1-hydroxy-2,3,3-trimethylbutyl)-2-methoxyphenol
CID 58361160
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-diol
CID 11793638
3-amino-1-(3-methoxy-4-methylphenyl)propane-1,2-diol
CID 170827972
(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;2-methoxy-4-[(E)-prop-1-enyl]phenol
CID 161331939
2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-1-(3,4,5-trimethoxyphenyl)propan-1-ol
CID 6125186

Frequently Asked Questions

What is the IUPAC name of acetonitrile;1-(4-hydroxy-3-methoxyphenyl)propane-1,2-diol;1-(3-methoxy-4-methylphenyl)propane-1,2-diol;2-methoxy-1-methyl-4-[(E)-prop-1-enyl]benzene;2-methoxy-4-[(E)-prop-1-enyl]phenol?
The IUPAC name of acetonitrile;1-(4-hydroxy-3-methoxyphenyl)propane-1,2-diol;1-(3-methoxy-4-methylphenyl)propane-1,2-diol;2-methoxy-1-methyl-4-[(E)-prop-1-enyl]benzene;2-methoxy-4-[(E)-prop-1-enyl]phenol (CID 162108513) is acetonitrile;1-(4-hydroxy-3-methoxyphenyl)propane-1,2-diol;1-(3-methoxy-4-methylphenyl)propane-1,2-diol;2-methoxy-1-methyl-4-[(E)-prop-1-enyl]benzene;2-methoxy-4-[(E)-prop-1-enyl]phenol.
What is the SMILES notation for acetonitrile;1-(4-hydroxy-3-methoxyphenyl)propane-1,2-diol;1-(3-methoxy-4-methylphenyl)propane-1,2-diol;2-methoxy-1-methyl-4-[(E)-prop-1-enyl]benzene;2-methoxy-4-[(E)-prop-1-enyl]phenol?
The canonical SMILES for acetonitrile;1-(4-hydroxy-3-methoxyphenyl)propane-1,2-diol;1-(3-methoxy-4-methylphenyl)propane-1,2-diol;2-methoxy-1-methyl-4-[(E)-prop-1-enyl]benzene;2-methoxy-4-[(E)-prop-1-enyl]phenol is C/C=C/c1ccc(C)c(OC)c1.C/C=C/c1ccc(O)c(OC)c1.CC#N.COc1cc(C(O)C(C)O)ccc1C.COc1cc(C(O)C(C)O)ccc1O.
What is the InChIKey of acetonitrile;1-(4-hydroxy-3-methoxyphenyl)propane-1,2-diol;1-(3-methoxy-4-methylphenyl)propane-1,2-diol;2-methoxy-1-methyl-4-[(E)-prop-1-enyl]benzene;2-methoxy-4-[(E)-prop-1-enyl]phenol?
The InChIKey is ZFVFJPOZVHRDPX-RJDIGGIOSA-N. The full InChI is InChI=1S/C11H16O3.C11H14O.C10H14O4.C10H12O2.C2H3N/c1-7-4-5-9(6-10(7)14-3)11(13)8(2)12;1-4-5-10-7-6-9(2)11(8-10)12-3;1-6(11)10(13)7-3-4-8(12)9(5-7)14-2;1-3-4-8-5-6-9(11)10(7-8)12-2;1-2-3/h4-6,8,11-13H,1-3H3;4-8H,1-3H3;3-6,10-13H,1-2H3;3-7,11H,1-2H3;1H3/b;5-4+;;4-3+;.
What are the key properties of acetonitrile;1-(4-hydroxy-3-methoxyphenyl)propane-1,2-diol;1-(3-methoxy-4-methylphenyl)propane-1,2-diol;2-methoxy-1-methyl-4-[(E)-prop-1-enyl]benzene;2-methoxy-4-[(E)-prop-1-enyl]phenol?
acetonitrile;1-(4-hydroxy-3-methoxyphenyl)propane-1,2-diol;1-(3-methoxy-4-methylphenyl)propane-1,2-diol;2-methoxy-1-methyl-4-[(E)-prop-1-enyl]benzene;2-methoxy-4-[(E)-prop-1-enyl]phenol has a molecular weight of 761.95 g/mol, XLogP of 8.23, 10 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;1-(4-hydroxy-3-methoxyphenyl)propane-1,2-diol;1-(3-methoxy-4-methylphenyl)propane-1,2-diol;2-methoxy-1-methyl-4-[(E)-prop-1-enyl]benzene;2-methoxy-4-[(E)-prop-1-enyl]phenol is sourced from PubChem (CID 162108513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).