ethyl (E)-5-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)-2-methylpent-2-enoate

C21H30O4 — CID 10247051

IUPACethyl (E)-5-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)-2-methylpent-2-enoate
SMILESCCOC(=O)/C(C)=C/CCC1(C)CCc2c(C)c(O)c(C)c(C)c2O1
InChIInChI=1S/C21H30O4/c1-7-24-20(23)13(2)9-8-11-21(6)12-10-17-16(5)18(22)14(3)15(4)19(17)25-21/h9,22H,7-8,10-12H2,1-6H3/b13-9+
InChIKeyHMCQCVJTHLKUEG-UKTHLTGXSA-N
MW346.47 g/mol
LogP4.69
Rot. Bonds5

About ethyl (E)-5-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)-2-methylpent-2-enoate

ethyl (E)-5-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)-2-methylpent-2-enoate (PubChem CID 10247051) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is ethyl (E)-5-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)-2-methylpent-2-enoate.

Molecular Properties

Compound Nameethyl (E)-5-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)-2-methylpent-2-enoate
PubChem CID10247051
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Nameethyl (E)-5-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)-2-methylpent-2-enoate
SMILESCCOC(=O)/C(C)=C/CCC1(C)CCc2c(C)c(O)c(C)c(C)c2O1
InChIInChI=1S/C21H30O4/c1-7-24-20(23)13(2)9-8-11-21(6)12-10-17-16(5)18(22)14(3)15(4)19(17)25-21/h9,22H,7-8,10-12H2,1-6H3/b13-9+
InChIKeyHMCQCVJTHLKUEG-UKTHLTGXSA-N
XLogP4.69
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[(3E,7E)-4,8-dimethyldeca-3,7-dienyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol
CID 58662843
(2E,6E,10E)-13-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)-2,6,10-trimethyl-1-morpholin-4-yltrideca-2,6,10-trien-1-one
CID 126648140
2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethyl 2-sulfanylacetate
CID 88693962
2,5,7,8-tetramethyl-2-[(3E,7Z)-4,8,12-trimethyl-7-nitrotrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-ol
CID 118087882
(2S)-2,5,6-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromene-7,8-diol
CID 163193306
actinium;2,5,7,8-tetramethyl-2-[(E)-4,6,8,12-tetramethyltridec-3-enyl]-3,4-dihydrochromen-6-ol
CID 20767066
2,5,7,8-tetramethyl-2-(5-methylhexyl)-3,4-dihydrochromen-6-ol
CID 58280984
(2S)-2-(2,2-dimethylpropyl)-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol
CID 59125262
2,2-bis[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethyl]butanedioic acid
CID 70487908
[2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl] 2-aminoacetate;hydrochloride
CID 10164844
(2R)-2,5,7,8-tetramethyl-2-(12-methyltridecyl)-3,4-dihydrochromen-6-ol
CID 147729867
2-(4,8-dimethyldodecyl)-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol
CID 20758468

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-5-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)-2-methylpent-2-enoate?
The IUPAC name of ethyl (E)-5-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)-2-methylpent-2-enoate (CID 10247051) is ethyl (E)-5-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)-2-methylpent-2-enoate.
What is the SMILES notation for ethyl (E)-5-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)-2-methylpent-2-enoate?
The canonical SMILES for ethyl (E)-5-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)-2-methylpent-2-enoate is CCOC(=O)/C(C)=C/CCC1(C)CCc2c(C)c(O)c(C)c(C)c2O1.
What is the InChIKey of ethyl (E)-5-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)-2-methylpent-2-enoate?
The InChIKey is HMCQCVJTHLKUEG-UKTHLTGXSA-N. The full InChI is InChI=1S/C21H30O4/c1-7-24-20(23)13(2)9-8-11-21(6)12-10-17-16(5)18(22)14(3)15(4)19(17)25-21/h9,22H,7-8,10-12H2,1-6H3/b13-9+.
What are the key properties of ethyl (E)-5-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)-2-methylpent-2-enoate?
ethyl (E)-5-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)-2-methylpent-2-enoate has a molecular weight of 346.47 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-5-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)-2-methylpent-2-enoate is sourced from PubChem (CID 10247051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).