3-[3-[(4R)-4-acetyloxy-3,7-dimethylocta-2,6-dienyl]-4-methoxyphenyl]prop-2-enoic acid

C22H28O5 — CID 162936681

IUPAC3-[3-[(4R)-4-acetyloxy-3,7-dimethylocta-2,6-dienyl]-4-methoxyphenyl]prop-2-enoic acid
SMILESCOc1ccc(C=CC(=O)O)cc1CC=C(C)[C@@H](CC=C(C)C)OC(C)=O
InChIInChI=1S/C22H28O5/c1-15(2)6-11-20(27-17(4)23)16(3)7-10-19-14-18(9-13-22(24)25)8-12-21(19)26-5/h6-9,12-14,20H,10-11H2,1-5H3,(H,24,25)/t20-/m1/s1
InChIKeyBNKBJTGWXDOAKC-HXUWFJFHSA-N
MW372.46 g/mol
LogP4.57
Rot. Bonds9

About 3-[3-[(4R)-4-acetyloxy-3,7-dimethylocta-2,6-dienyl]-4-methoxyphenyl]prop-2-enoic acid

3-[3-[(4R)-4-acetyloxy-3,7-dimethylocta-2,6-dienyl]-4-methoxyphenyl]prop-2-enoic acid (PubChem CID 162936681) has the molecular formula C22H28O5 and a molecular weight of 372.46 g/mol. Its IUPAC name is 3-[3-[(4R)-4-acetyloxy-3,7-dimethylocta-2,6-dienyl]-4-methoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[(4R)-4-acetyloxy-3,7-dimethylocta-2,6-dienyl]-4-methoxyphenyl]prop-2-enoic acid
PubChem CID162936681
Molecular FormulaC22H28O5
Molecular Weight372.46 g/mol
Exact Mass372.19
IUPAC Name3-[3-[(4R)-4-acetyloxy-3,7-dimethylocta-2,6-dienyl]-4-methoxyphenyl]prop-2-enoic acid
SMILESCOc1ccc(C=CC(=O)O)cc1CC=C(C)[C@@H](CC=C(C)C)OC(C)=O
InChIInChI=1S/C22H28O5/c1-15(2)6-11-20(27-17(4)23)16(3)7-10-19-14-18(9-13-22(24)25)8-12-21(19)26-5/h6-9,12-14,20H,10-11H2,1-5H3,(H,24,25)/t20-/m1/s1
InChIKeyBNKBJTGWXDOAKC-HXUWFJFHSA-N
XLogP4.57
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 54.57
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

(Z)-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid
CID 58645080
(E)-3-[4-methoxy-3-(3-methylbut-2-enyl)phenyl]-1-(2-methoxyphenyl)prop-2-en-1-one
CID 89265803
(E)-3-[4-methoxy-3-[(2-methylfuran-3-yl)sulfanylmethyl]phenyl]prop-2-enoic acid
CID 107781559
3-(3-formyl-4-methoxyphenyl)prop-2-enoic acid
CID 123194218
3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enoic acid
CID 4195981
3-[4-methoxy-3-(1,1,1-trifluoropropan-2-yloxymethyl)phenyl]prop-2-enoic acid
CID 77102521
(E)-3-[4-[(Z,4Z)-4-ethylidenehept-5-enoyl]oxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid
CID 142412515
(E)-3-[4-methoxy-3-(2-methoxyethylsulfanylmethyl)phenyl]prop-2-enoic acid
CID 109375672
3-(3-methoxy-4-trimethylsilyloxyphenyl)prop-2-enoic acid
CID 71444927
(E)-3-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,5-dimethoxyphenyl]prop-2-enoic acid
CID 14484652
[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-(3-methylbut-2-enyl)phenyl] (3S)-3-acetyloxybutanoate
CID 163185203
(Z)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoic acid
CID 92855049

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4R)-4-acetyloxy-3,7-dimethylocta-2,6-dienyl]-4-methoxyphenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[(4R)-4-acetyloxy-3,7-dimethylocta-2,6-dienyl]-4-methoxyphenyl]prop-2-enoic acid (CID 162936681) is 3-[3-[(4R)-4-acetyloxy-3,7-dimethylocta-2,6-dienyl]-4-methoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[(4R)-4-acetyloxy-3,7-dimethylocta-2,6-dienyl]-4-methoxyphenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[(4R)-4-acetyloxy-3,7-dimethylocta-2,6-dienyl]-4-methoxyphenyl]prop-2-enoic acid is COc1ccc(C=CC(=O)O)cc1CC=C(C)[C@@H](CC=C(C)C)OC(C)=O.
What is the InChIKey of 3-[3-[(4R)-4-acetyloxy-3,7-dimethylocta-2,6-dienyl]-4-methoxyphenyl]prop-2-enoic acid?
The InChIKey is BNKBJTGWXDOAKC-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H28O5/c1-15(2)6-11-20(27-17(4)23)16(3)7-10-19-14-18(9-13-22(24)25)8-12-21(19)26-5/h6-9,12-14,20H,10-11H2,1-5H3,(H,24,25)/t20-/m1/s1.
What are the key properties of 3-[3-[(4R)-4-acetyloxy-3,7-dimethylocta-2,6-dienyl]-4-methoxyphenyl]prop-2-enoic acid?
3-[3-[(4R)-4-acetyloxy-3,7-dimethylocta-2,6-dienyl]-4-methoxyphenyl]prop-2-enoic acid has a molecular weight of 372.46 g/mol, XLogP of 4.57, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4R)-4-acetyloxy-3,7-dimethylocta-2,6-dienyl]-4-methoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 162936681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).