3,7-dimethyloct-6-enyl (E)-3-(2-hydroxy-4-methoxyphenyl)prop-2-enoate

C20H28O4 — CID 68597070

IUPAC3,7-dimethyloct-6-enyl (E)-3-(2-hydroxy-4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OCCC(C)CCC=C(C)C)c(O)c1
InChIInChI=1S/C20H28O4/c1-15(2)6-5-7-16(3)12-13-24-20(22)11-9-17-8-10-18(23-4)14-19(17)21/h6,8-11,14,16,21H,5,7,12-13H2,1-4H3/b11-9+
InChIKeyWTLZZMKHIJKWBG-PKNBQFBNSA-N
MW332.44 g/mol
LogP4.73
Rot. Bonds9

About 3,7-dimethyloct-6-enyl (E)-3-(2-hydroxy-4-methoxyphenyl)prop-2-enoate

3,7-dimethyloct-6-enyl (E)-3-(2-hydroxy-4-methoxyphenyl)prop-2-enoate (PubChem CID 68597070) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is 3,7-dimethyloct-6-enyl (E)-3-(2-hydroxy-4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name3,7-dimethyloct-6-enyl (E)-3-(2-hydroxy-4-methoxyphenyl)prop-2-enoate
PubChem CID68597070
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name3,7-dimethyloct-6-enyl (E)-3-(2-hydroxy-4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OCCC(C)CCC=C(C)C)c(O)c1
InChIInChI=1S/C20H28O4/c1-15(2)6-5-7-16(3)12-13-24-20(22)11-9-17-8-10-18(23-4)14-19(17)21/h6,8-11,14,16,21H,5,7,12-13H2,1-4H3/b11-9+
InChIKeyWTLZZMKHIJKWBG-PKNBQFBNSA-N
XLogP4.73
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(3S)-3,7-dimethyloct-6-enyl] (E)-3-phenylprop-2-enoate
CID 86310523
[(3S)-3,7-dimethyloct-6-enyl] (Z)-3-phenylprop-2-enoate
CID 97304810
3,7-dimethyloct-6-enyl 3-(2-hex-3-enoxycarbonyloxyphenyl)prop-2-enoate
CID 68597604
3,7-dimethyloct-6-enyl 3-(3-benzamidophenyl)prop-2-enoate
CID 91455714
[(3S)-3,7-dimethyloct-6-enyl] 2-(4-hydroxy-3-methoxyphenyl)acetate
CID 134231777
butyl 3-(2-hydroxy-5-methoxyphenyl)prop-2-enoate
CID 70069057
[(3R)-3,7-dimethyloct-6-enyl] 4-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-4-oxobutanoate
CID 40558616
ethyl (E)-3-(2-hydroxy-5-methoxyphenyl)prop-2-enoate
CID 12536283
ethyl 3-(2-hydroxy-5-methoxyphenyl)prop-2-enoate
CID 85440976
(2,3,4,5,6-pentafluorophenyl)methyl (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 8604525
carbonic acid;3,7-dimethyloct-6-enyl prop-2-enoate
CID 174517653
ethyl (E)-3-(4-methoxy-2-sulfanylphenyl)prop-2-enoate
CID 12955068

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyloct-6-enyl (E)-3-(2-hydroxy-4-methoxyphenyl)prop-2-enoate?
The IUPAC name of 3,7-dimethyloct-6-enyl (E)-3-(2-hydroxy-4-methoxyphenyl)prop-2-enoate (CID 68597070) is 3,7-dimethyloct-6-enyl (E)-3-(2-hydroxy-4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for 3,7-dimethyloct-6-enyl (E)-3-(2-hydroxy-4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for 3,7-dimethyloct-6-enyl (E)-3-(2-hydroxy-4-methoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)OCCC(C)CCC=C(C)C)c(O)c1.
What is the InChIKey of 3,7-dimethyloct-6-enyl (E)-3-(2-hydroxy-4-methoxyphenyl)prop-2-enoate?
The InChIKey is WTLZZMKHIJKWBG-PKNBQFBNSA-N. The full InChI is InChI=1S/C20H28O4/c1-15(2)6-5-7-16(3)12-13-24-20(22)11-9-17-8-10-18(23-4)14-19(17)21/h6,8-11,14,16,21H,5,7,12-13H2,1-4H3/b11-9+.
What are the key properties of 3,7-dimethyloct-6-enyl (E)-3-(2-hydroxy-4-methoxyphenyl)prop-2-enoate?
3,7-dimethyloct-6-enyl (E)-3-(2-hydroxy-4-methoxyphenyl)prop-2-enoate has a molecular weight of 332.44 g/mol, XLogP of 4.73, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyloct-6-enyl (E)-3-(2-hydroxy-4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 68597070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).