(2-methoxy-4-prop-2-enylphenyl) (Z)-octadec-9-enoate

C28H44O3 — CID 67822934

IUPAC(2-methoxy-4-prop-2-enylphenyl) (Z)-octadec-9-enoate
SMILESC=CCc1ccc(OC(=O)CCCCCCC/C=C\CCCCCCCC)c(OC)c1
InChIInChI=1S/C28H44O3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-28(29)31-26-23-22-25(20-5-2)24-27(26)30-3/h5,12-13,22-24H,2,4,6-11,14-21H2,1,3H3/b13-12-
InChIKeySSCUMJQOXROCNY-SEYXRHQNSA-N
MW428.66 g/mol
LogP8.37
Rot. Bonds19

About (2-methoxy-4-prop-2-enylphenyl) (Z)-octadec-9-enoate

(2-methoxy-4-prop-2-enylphenyl) (Z)-octadec-9-enoate (PubChem CID 67822934) has the molecular formula C28H44O3 and a molecular weight of 428.66 g/mol. Its IUPAC name is (2-methoxy-4-prop-2-enylphenyl) (Z)-octadec-9-enoate.

Molecular Properties

Compound Name(2-methoxy-4-prop-2-enylphenyl) (Z)-octadec-9-enoate
PubChem CID67822934
Molecular FormulaC28H44O3
Molecular Weight428.66 g/mol
Exact Mass428.33
IUPAC Name(2-methoxy-4-prop-2-enylphenyl) (Z)-octadec-9-enoate
SMILESC=CCc1ccc(OC(=O)CCCCCCC/C=C\CCCCCCCC)c(OC)c1
InChIInChI=1S/C28H44O3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-28(29)31-26-23-22-25(20-5-2)24-27(26)30-3/h5,12-13,22-24H,2,4,6-11,14-21H2,1,3H3/b13-12-
InChIKeySSCUMJQOXROCNY-SEYXRHQNSA-N
XLogP8.37
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.66
LogP ≤ 58.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(2-methoxy-4-prop-2-enylphenyl) (Z)-non-5-enoate
CID 140764178
bis(2-methoxy-4-prop-2-enylphenyl) pentanedioate
CID 139030994
(4-formyl-2-methoxyphenyl) (9Z,12Z)-octadeca-9,12-dienoate
CID 24858917
(4-ethyl-2-nonanoyloxyphenyl) nonanoate
CID 140675670
[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 67302613
2-methoxy-1-pentoxy-4-prop-2-enylbenzene
CID 3024287
(2-methoxy-4-prop-2-enylphenyl) (2R)-2-methylbutanoate
CID 93483199
[2-[(Z)-octadec-9-enoyl]oxy-4-[2-(2,4,6-trimethylpyridin-1-ium-1-yl)ethyl]phenyl] (Z)-octadec-9-enoate
CID 11343580
[4-[(1E,6E)-7-(4-hexadecanoyloxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] hexadecanoate
CID 10079252
acetic acid;(2-methoxy-4-prop-2-enylphenyl) acetate
CID 159570421
2-hydroxy-4-(2-methoxy-4-prop-2-enylphenoxy)-4-oxobutanoic acid
CID 67325524
1-butoxy-2-methoxy-4-prop-2-enylbenzene
CID 3019586

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-4-prop-2-enylphenyl) (Z)-octadec-9-enoate?
The IUPAC name of (2-methoxy-4-prop-2-enylphenyl) (Z)-octadec-9-enoate (CID 67822934) is (2-methoxy-4-prop-2-enylphenyl) (Z)-octadec-9-enoate.
What is the SMILES notation for (2-methoxy-4-prop-2-enylphenyl) (Z)-octadec-9-enoate?
The canonical SMILES for (2-methoxy-4-prop-2-enylphenyl) (Z)-octadec-9-enoate is C=CCc1ccc(OC(=O)CCCCCCC/C=C\CCCCCCCC)c(OC)c1.
What is the InChIKey of (2-methoxy-4-prop-2-enylphenyl) (Z)-octadec-9-enoate?
The InChIKey is SSCUMJQOXROCNY-SEYXRHQNSA-N. The full InChI is InChI=1S/C28H44O3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-28(29)31-26-23-22-25(20-5-2)24-27(26)30-3/h5,12-13,22-24H,2,4,6-11,14-21H2,1,3H3/b13-12-.
What are the key properties of (2-methoxy-4-prop-2-enylphenyl) (Z)-octadec-9-enoate?
(2-methoxy-4-prop-2-enylphenyl) (Z)-octadec-9-enoate has a molecular weight of 428.66 g/mol, XLogP of 8.37, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-4-prop-2-enylphenyl) (Z)-octadec-9-enoate is sourced from PubChem (CID 67822934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).