ethane;4-[(E)-2-[(4Z,5E)-5-ethylidene-3,3-dimethyl-4-propylidenepyrrol-1-ium-2-yl]ethenyl]benzene-1,3-diol

C21H30NO2+ — CID 143574151

IUPACethane;4-[(E)-2-[(4Z,5E)-5-ethylidene-3,3-dimethyl-4-propylidenepyrrol-1-ium-2-yl]ethenyl]benzene-1,3-diol
SMILESC/C=C1/[NH+]=C(/C=C/c2ccc(O)cc2O)C(C)(C)/C1=C/CC.CC
InChIInChI=1S/C19H23NO2.C2H6/c1-5-7-15-16(6-2)20-18(19(15,3)4)11-9-13-8-10-14(21)12-17(13)22;1-2/h6-12,21-22H,5H2,1-4H3;1-2H3/p+1/b11-9+,15-7+,16-6+;
InChIKeyQTXNTXREMYNNMF-PRORERCYSA-O
MW328.48 g/mol
LogP3.94
Rot. Bonds3

About ethane;4-[(E)-2-[(4Z,5E)-5-ethylidene-3,3-dimethyl-4-propylidenepyrrol-1-ium-2-yl]ethenyl]benzene-1,3-diol

ethane;4-[(E)-2-[(4Z,5E)-5-ethylidene-3,3-dimethyl-4-propylidenepyrrol-1-ium-2-yl]ethenyl]benzene-1,3-diol (PubChem CID 143574151) has the molecular formula C21H30NO2+ and a molecular weight of 328.48 g/mol. Its IUPAC name is ethane;4-[(E)-2-[(4Z,5E)-5-ethylidene-3,3-dimethyl-4-propylidenepyrrol-1-ium-2-yl]ethenyl]benzene-1,3-diol.

Molecular Properties

Compound Nameethane;4-[(E)-2-[(4Z,5E)-5-ethylidene-3,3-dimethyl-4-propylidenepyrrol-1-ium-2-yl]ethenyl]benzene-1,3-diol
PubChem CID143574151
Molecular FormulaC21H30NO2+
Molecular Weight328.48 g/mol
Exact Mass328.23
IUPAC Nameethane;4-[(E)-2-[(4Z,5E)-5-ethylidene-3,3-dimethyl-4-propylidenepyrrol-1-ium-2-yl]ethenyl]benzene-1,3-diol
SMILESC/C=C1/[NH+]=C(/C=C/c2ccc(O)cc2O)C(C)(C)/C1=C/CC.CC
InChIInChI=1S/C19H23NO2.C2H6/c1-5-7-15-16(6-2)20-18(19(15,3)4)11-9-13-8-10-14(21)12-17(13)22;1-2/h6-12,21-22H,5H2,1-4H3;1-2H3/p+1/b11-9+,15-7+,16-6+;
InChIKeyQTXNTXREMYNNMF-PRORERCYSA-O
XLogP3.94
TPSA54.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.48
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzene-1,3-diol
CID 165468199
4-[(E)-3-hydroxyprop-1-enyl]benzene-1,3-diol
CID 18539716
4-(3-sulfanylprop-1-enyl)benzene-1,3-diol
CID 169454721
4-dec-1-enylbenzene-1,3-diol
CID 140936059
(3Z,4Z)-3-ethylidene-4-propylidenecyclohexa-1,5-dien-1-ol;methanol
CID 142068295
4-[2-(3-hydroxyphenyl)ethenyl]benzene-1,3-diol
CID 54100227
4-(4-aminobut-1-enyl)benzene-1,3-diol
CID 170486543
4-[(E)-2-[3-(hydroxymethyl)-5-methoxyphenyl]ethenyl]benzene-1,3-diol
CID 176845664
5-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-2-(3-methylbut-2-enyl)benzene-1,3-diol
CID 5281724
4-(methyliminomethyl)benzene-1,3-diol
CID 136600311
4-(2,4-dihydroxyphenyl)but-3-enoic acid
CID 170483156
2-[(E)-but-1-enyl]benzene-1,4-diol
CID 19910488

Frequently Asked Questions

What is the IUPAC name of ethane;4-[(E)-2-[(4Z,5E)-5-ethylidene-3,3-dimethyl-4-propylidenepyrrol-1-ium-2-yl]ethenyl]benzene-1,3-diol?
The IUPAC name of ethane;4-[(E)-2-[(4Z,5E)-5-ethylidene-3,3-dimethyl-4-propylidenepyrrol-1-ium-2-yl]ethenyl]benzene-1,3-diol (CID 143574151) is ethane;4-[(E)-2-[(4Z,5E)-5-ethylidene-3,3-dimethyl-4-propylidenepyrrol-1-ium-2-yl]ethenyl]benzene-1,3-diol.
What is the SMILES notation for ethane;4-[(E)-2-[(4Z,5E)-5-ethylidene-3,3-dimethyl-4-propylidenepyrrol-1-ium-2-yl]ethenyl]benzene-1,3-diol?
The canonical SMILES for ethane;4-[(E)-2-[(4Z,5E)-5-ethylidene-3,3-dimethyl-4-propylidenepyrrol-1-ium-2-yl]ethenyl]benzene-1,3-diol is C/C=C1/[NH+]=C(/C=C/c2ccc(O)cc2O)C(C)(C)/C1=C/CC.CC.
What is the InChIKey of ethane;4-[(E)-2-[(4Z,5E)-5-ethylidene-3,3-dimethyl-4-propylidenepyrrol-1-ium-2-yl]ethenyl]benzene-1,3-diol?
The InChIKey is QTXNTXREMYNNMF-PRORERCYSA-O. The full InChI is InChI=1S/C19H23NO2.C2H6/c1-5-7-15-16(6-2)20-18(19(15,3)4)11-9-13-8-10-14(21)12-17(13)22;1-2/h6-12,21-22H,5H2,1-4H3;1-2H3/p+1/b11-9+,15-7+,16-6+;.
What are the key properties of ethane;4-[(E)-2-[(4Z,5E)-5-ethylidene-3,3-dimethyl-4-propylidenepyrrol-1-ium-2-yl]ethenyl]benzene-1,3-diol?
ethane;4-[(E)-2-[(4Z,5E)-5-ethylidene-3,3-dimethyl-4-propylidenepyrrol-1-ium-2-yl]ethenyl]benzene-1,3-diol has a molecular weight of 328.48 g/mol, XLogP of 3.94, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[(E)-2-[(4Z,5E)-5-ethylidene-3,3-dimethyl-4-propylidenepyrrol-1-ium-2-yl]ethenyl]benzene-1,3-diol is sourced from PubChem (CID 143574151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).