(2-methoxy-4-prop-2-enylphenyl) hexadecanoate

C26H42O3 — CID 58114970

IUPAC(2-methoxy-4-prop-2-enylphenyl) hexadecanoate
SMILESC=CCc1ccc(OC(=O)CCCCCCCCCCCCCCC)c(OC)c1
InChIInChI=1S/C26H42O3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-19-26(27)29-24-21-20-23(18-5-2)22-25(24)28-3/h5,20-22H,2,4,6-19H2,1,3H3
InChIKeyQZCTXVLQHKKTGL-UHFFFAOYSA-N
MW402.62 g/mol
LogP7.81
Rot. Bonds18

About (2-methoxy-4-prop-2-enylphenyl) hexadecanoate

(2-methoxy-4-prop-2-enylphenyl) hexadecanoate (PubChem CID 58114970) has the molecular formula C26H42O3 and a molecular weight of 402.62 g/mol. Its IUPAC name is (2-methoxy-4-prop-2-enylphenyl) hexadecanoate.

Molecular Properties

Compound Name(2-methoxy-4-prop-2-enylphenyl) hexadecanoate
PubChem CID58114970
Molecular FormulaC26H42O3
Molecular Weight402.62 g/mol
Exact Mass402.31
IUPAC Name(2-methoxy-4-prop-2-enylphenyl) hexadecanoate
SMILESC=CCc1ccc(OC(=O)CCCCCCCCCCCCCCC)c(OC)c1
InChIInChI=1S/C26H42O3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-19-26(27)29-24-21-20-23(18-5-2)22-25(24)28-3/h5,20-22H,2,4,6-19H2,1,3H3
InChIKeyQZCTXVLQHKKTGL-UHFFFAOYSA-N
XLogP7.81
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.62
LogP ≤ 57.81
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

Zingerone
CID 31211
Paradol
CID 94378
Eugenyl benzoate
CID 62362
Eugenyl Acetate
CID 7136
4-(p-ACETOXYPHENYL)-2-BUTANONE
CID 19137
Vanillin isobutyrate
CID 539829
Vanillin acetate
CID 61229
Isoeugenyl acetate
CID 876160
(3,4-Dimethoxyphenyl)acetic acid
CID 7139
4-(1,3-Benzodioxol-5-yl)-2-butanone
CID 62098
Dihydroferulic Acid
CID 14340
Dihydrocapsiate
CID 9873754

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-4-prop-2-enylphenyl) hexadecanoate?
The IUPAC name of (2-methoxy-4-prop-2-enylphenyl) hexadecanoate (CID 58114970) is (2-methoxy-4-prop-2-enylphenyl) hexadecanoate.
What is the SMILES notation for (2-methoxy-4-prop-2-enylphenyl) hexadecanoate?
The canonical SMILES for (2-methoxy-4-prop-2-enylphenyl) hexadecanoate is C=CCc1ccc(OC(=O)CCCCCCCCCCCCCCC)c(OC)c1.
What is the InChIKey of (2-methoxy-4-prop-2-enylphenyl) hexadecanoate?
The InChIKey is QZCTXVLQHKKTGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-19-26(27)29-24-21-20-23(18-5-2)22-25(24)28-3/h5,20-22H,2,4,6-19H2,1,3H3.
What are the key properties of (2-methoxy-4-prop-2-enylphenyl) hexadecanoate?
(2-methoxy-4-prop-2-enylphenyl) hexadecanoate has a molecular weight of 402.62 g/mol, XLogP of 7.81, 18 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) hexadecanoate is sourced from PubChem (CID 58114970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).