[2-methoxy-4-[(E)-prop-1-enyl]phenyl] 2-hydroxy-2-prop-2-enylheptanoate

C20H28O4 — CID 67841151

IUPAC[2-methoxy-4-[(E)-prop-1-enyl]phenyl] 2-hydroxy-2-prop-2-enylheptanoate
SMILESC=CCC(O)(CCCCC)C(=O)Oc1ccc(/C=C/C)cc1OC
InChIInChI=1S/C20H28O4/c1-5-8-9-14-20(22,13-7-3)19(21)24-17-12-11-16(10-6-2)15-18(17)23-4/h6-7,10-12,15,22H,3,5,8-9,13-14H2,1-2,4H3/b10-6+
InChIKeyAKQRFTVNAWWESK-UXBLZVDNSA-N
MW332.44 g/mol
LogP4.52
Rot. Bonds10

About [2-methoxy-4-[(E)-prop-1-enyl]phenyl] 2-hydroxy-2-prop-2-enylheptanoate

[2-methoxy-4-[(E)-prop-1-enyl]phenyl] 2-hydroxy-2-prop-2-enylheptanoate (PubChem CID 67841151) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is [2-methoxy-4-[(E)-prop-1-enyl]phenyl] 2-hydroxy-2-prop-2-enylheptanoate.

Molecular Properties

Compound Name[2-methoxy-4-[(E)-prop-1-enyl]phenyl] 2-hydroxy-2-prop-2-enylheptanoate
PubChem CID67841151
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name[2-methoxy-4-[(E)-prop-1-enyl]phenyl] 2-hydroxy-2-prop-2-enylheptanoate
SMILESC=CCC(O)(CCCCC)C(=O)Oc1ccc(/C=C/C)cc1OC
InChIInChI=1S/C20H28O4/c1-5-8-9-14-20(22,13-7-3)19(21)24-17-12-11-16(10-6-2)15-18(17)23-4/h6-7,10-12,15,22H,3,5,8-9,13-14H2,1-2,4H3/b10-6+
InChIKeyAKQRFTVNAWWESK-UXBLZVDNSA-N
XLogP4.52
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[(1E,6E)-7-[4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-3-methoxyphenyl]-3,5-dioxo-4,4-bis(prop-2-enyl)hepta-1,6-dienyl]-2-methoxyphenyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
CID 138629569
[4-[(1E,4E)-5-(4-decanoyloxy-3-methoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenyl] decanoate
CID 118729820
[2-methoxy-4-[(E)-prop-1-enyl]phenyl] 3-methylbutanoate
CID 6428969
[4-[(1E,6E)-7-(4-hexadecanoyloxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] hexadecanoate
CID 10079252
[2-methoxy-4-[(E)-prop-1-enyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 152820667
1-(2-methoxy-4-prop-1-enylphenoxy)butan-2-one
CID 76931733
N,N-diethyl-2-(2-methoxy-4-prop-1-enylphenoxy)acetamide
CID 78766081
nonyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 164675970
dodecyl 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 71347266
hexyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 142627715
ethyl 2-(2-methoxy-4-prop-1-enylphenoxy)propanoate
CID 76914392
3-(3,4-dimethoxyphenyl)-N-pentylprop-2-enamide
CID 3544026

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(E)-prop-1-enyl]phenyl] 2-hydroxy-2-prop-2-enylheptanoate?
The IUPAC name of [2-methoxy-4-[(E)-prop-1-enyl]phenyl] 2-hydroxy-2-prop-2-enylheptanoate (CID 67841151) is [2-methoxy-4-[(E)-prop-1-enyl]phenyl] 2-hydroxy-2-prop-2-enylheptanoate.
What is the SMILES notation for [2-methoxy-4-[(E)-prop-1-enyl]phenyl] 2-hydroxy-2-prop-2-enylheptanoate?
The canonical SMILES for [2-methoxy-4-[(E)-prop-1-enyl]phenyl] 2-hydroxy-2-prop-2-enylheptanoate is C=CCC(O)(CCCCC)C(=O)Oc1ccc(/C=C/C)cc1OC.
What is the InChIKey of [2-methoxy-4-[(E)-prop-1-enyl]phenyl] 2-hydroxy-2-prop-2-enylheptanoate?
The InChIKey is AKQRFTVNAWWESK-UXBLZVDNSA-N. The full InChI is InChI=1S/C20H28O4/c1-5-8-9-14-20(22,13-7-3)19(21)24-17-12-11-16(10-6-2)15-18(17)23-4/h6-7,10-12,15,22H,3,5,8-9,13-14H2,1-2,4H3/b10-6+.
What are the key properties of [2-methoxy-4-[(E)-prop-1-enyl]phenyl] 2-hydroxy-2-prop-2-enylheptanoate?
[2-methoxy-4-[(E)-prop-1-enyl]phenyl] 2-hydroxy-2-prop-2-enylheptanoate has a molecular weight of 332.44 g/mol, XLogP of 4.52, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(E)-prop-1-enyl]phenyl] 2-hydroxy-2-prop-2-enylheptanoate is sourced from PubChem (CID 67841151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).