ethyl 4-hydroxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoate

C24H34O3 — CID 11394616

IUPACethyl 4-hydroxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoate
SMILESCCOC(=O)c1ccc(O)c(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)c1
InChIInChI=1S/C24H34O3/c1-6-27-24(26)22-15-16-23(25)21(17-22)14-13-20(5)12-8-11-19(4)10-7-9-18(2)3/h9,11,13,15-17,25H,6-8,10,12,14H2,1-5H3/b19-11+,20-13+
InChIKeyISTAHQPSIUTVKU-UFTLRZAHSA-N
MW370.53 g/mol
LogP6.53
Rot. Bonds10

About ethyl 4-hydroxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoate

ethyl 4-hydroxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoate (PubChem CID 11394616) has the molecular formula C24H34O3 and a molecular weight of 370.53 g/mol. Its IUPAC name is ethyl 4-hydroxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoate.

Molecular Properties

Compound Nameethyl 4-hydroxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoate
PubChem CID11394616
Molecular FormulaC24H34O3
Molecular Weight370.53 g/mol
Exact Mass370.25
IUPAC Nameethyl 4-hydroxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoate
SMILESCCOC(=O)c1ccc(O)c(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)c1
InChIInChI=1S/C24H34O3/c1-6-27-24(26)22-15-16-23(25)21(17-22)14-13-20(5)12-8-11-19(4)10-7-9-18(2)3/h9,11,13,15-17,25H,6-8,10,12,14H2,1-5H3/b19-11+,20-13+
InChIKeyISTAHQPSIUTVKU-UFTLRZAHSA-N
XLogP6.53
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.53
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-3-(3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl)benzoic acid
CID 100
3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxybenzoic acid;ethyl 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxybenzoate
CID 159377636
ethyl 4-(4,8-dimethylnona-3,7-dienyl)benzoate
CID 54386111
2-(3,7-dimethylocta-2,6-dienyl)-4-methoxyphenol
CID 586140
[4-hydroxy-3-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl]phenyl] hydrogen sulfate
CID 10078671
3,7-dimethylocta-2,6-dienyl 1,3-benzodioxole-5-carboxylate
CID 71372413
4-hydroxy-3-[(4R)-4-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoic acid
CID 163093580
3-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-4,5-dihydroxybenzoic acid
CID 25010746
4-amino-3-[(2E)-3,7-dimethylocta-2,6-dienyl]benzamide
CID 132934685
sodium [3-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]-4-hydroxyphenyl] sulfate
CID 44593674
3,5-bis(3,7-dimethylocta-2,6-dienyl)-4-hydroxybenzoic acid
CID 85102852
ethyl 4-hydroxy-3-(2-hydroxyethyl)benzoate
CID 119089114

Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoate?
The IUPAC name of ethyl 4-hydroxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoate (CID 11394616) is ethyl 4-hydroxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoate.
What is the SMILES notation for ethyl 4-hydroxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoate?
The canonical SMILES for ethyl 4-hydroxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoate is CCOC(=O)c1ccc(O)c(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)c1.
What is the InChIKey of ethyl 4-hydroxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoate?
The InChIKey is ISTAHQPSIUTVKU-UFTLRZAHSA-N. The full InChI is InChI=1S/C24H34O3/c1-6-27-24(26)22-15-16-23(25)21(17-22)14-13-20(5)12-8-11-19(4)10-7-9-18(2)3/h9,11,13,15-17,25H,6-8,10,12,14H2,1-5H3/b19-11+,20-13+.
What are the key properties of ethyl 4-hydroxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoate?
ethyl 4-hydroxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoate has a molecular weight of 370.53 g/mol, XLogP of 6.53, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoate is sourced from PubChem (CID 11394616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).