2-methylpropyl 5-[2-methoxy-5-[(E)-2-(3-methoxyphenyl)ethenyl]phenoxy]-2,2-dimethylpentanoate

C27H36O5 — CID 53374166

IUPAC2-methylpropyl 5-[2-methoxy-5-[(E)-2-(3-methoxyphenyl)ethenyl]phenoxy]-2,2-dimethylpentanoate
SMILESCOc1cccc(/C=C/c2ccc(OC)c(OCCCC(C)(C)C(=O)OCC(C)C)c2)c1
InChIInChI=1S/C27H36O5/c1-20(2)19-32-26(28)27(3,4)15-8-16-31-25-18-22(13-14-24(25)30-6)12-11-21-9-7-10-23(17-21)29-5/h7,9-14,17-18,20H,8,15-16,19H2,1-6H3/b12-11+
InChIKeySGTUZPLMANFFJX-VAWYXSNFSA-N
MW440.58 g/mol
LogP6.26
Rot. Bonds12

About 2-methylpropyl 5-[2-methoxy-5-[(E)-2-(3-methoxyphenyl)ethenyl]phenoxy]-2,2-dimethylpentanoate

2-methylpropyl 5-[2-methoxy-5-[(E)-2-(3-methoxyphenyl)ethenyl]phenoxy]-2,2-dimethylpentanoate (PubChem CID 53374166) has the molecular formula C27H36O5 and a molecular weight of 440.58 g/mol. Its IUPAC name is 2-methylpropyl 5-[2-methoxy-5-[(E)-2-(3-methoxyphenyl)ethenyl]phenoxy]-2,2-dimethylpentanoate.

Molecular Properties

Compound Name2-methylpropyl 5-[2-methoxy-5-[(E)-2-(3-methoxyphenyl)ethenyl]phenoxy]-2,2-dimethylpentanoate
PubChem CID53374166
Molecular FormulaC27H36O5
Molecular Weight440.58 g/mol
Exact Mass440.26
IUPAC Name2-methylpropyl 5-[2-methoxy-5-[(E)-2-(3-methoxyphenyl)ethenyl]phenoxy]-2,2-dimethylpentanoate
SMILESCOc1cccc(/C=C/c2ccc(OC)c(OCCCC(C)(C)C(=O)OCC(C)C)c2)c1
InChIInChI=1S/C27H36O5/c1-20(2)19-32-26(28)27(3,4)15-8-16-31-25-18-22(13-14-24(25)30-6)12-11-21-9-7-10-23(17-21)29-5/h7,9-14,17-18,20H,8,15-16,19H2,1-6H3/b12-11+
InChIKeySGTUZPLMANFFJX-VAWYXSNFSA-N
XLogP6.26
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.58
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-methoxy-5-[(E)-2-(3-methoxyphenyl)ethenyl]phenoxy]-2,2-dimethylpropanoic acid
CID 53374262
(E)-N-(2,4-dimethoxyphenyl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enamide
CID 18272734
(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoyl chloride
CID 82042141
(E)-1-(3-methoxyphenyl)-4,4-dimethylpent-1-en-3-one
CID 5388509
pentyl (E)-3-(4-methoxy-3-pentoxyphenyl)prop-2-enoate
CID 19363451
3-[4-methoxy-3-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid
CID 76890239
(E)-3-(3-ethoxy-4-methoxyphenyl)-N-[1-(3-methoxyphenyl)propan-2-yl]prop-2-enamide
CID 86942712
(E)-3-[4-methoxy-3-(2-methoxyethoxy)phenyl]prop-2-enoic acid
CID 29018494
2-methylpropyl 3-(4-formyloxy-3-methoxyphenyl)prop-2-enoate
CID 174896594
(E)-3-[3-(3-cyanopropoxy)-4-methoxyphenyl]prop-2-enoic acid
CID 29018496
5-[4-[(E)-2-[3-(4-carboxy-4-methylpentoxy)-5-methoxyphenyl]ethenyl]phenoxy]-2,2-dimethylpentanoic acid
CID 50925388
3-[3-methoxy-4-(2-methylpropoxy)phenyl]-N-propan-2-ylprop-2-enamide
CID 73422617

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 5-[2-methoxy-5-[(E)-2-(3-methoxyphenyl)ethenyl]phenoxy]-2,2-dimethylpentanoate?
The IUPAC name of 2-methylpropyl 5-[2-methoxy-5-[(E)-2-(3-methoxyphenyl)ethenyl]phenoxy]-2,2-dimethylpentanoate (CID 53374166) is 2-methylpropyl 5-[2-methoxy-5-[(E)-2-(3-methoxyphenyl)ethenyl]phenoxy]-2,2-dimethylpentanoate.
What is the SMILES notation for 2-methylpropyl 5-[2-methoxy-5-[(E)-2-(3-methoxyphenyl)ethenyl]phenoxy]-2,2-dimethylpentanoate?
The canonical SMILES for 2-methylpropyl 5-[2-methoxy-5-[(E)-2-(3-methoxyphenyl)ethenyl]phenoxy]-2,2-dimethylpentanoate is COc1cccc(/C=C/c2ccc(OC)c(OCCCC(C)(C)C(=O)OCC(C)C)c2)c1.
What is the InChIKey of 2-methylpropyl 5-[2-methoxy-5-[(E)-2-(3-methoxyphenyl)ethenyl]phenoxy]-2,2-dimethylpentanoate?
The InChIKey is SGTUZPLMANFFJX-VAWYXSNFSA-N. The full InChI is InChI=1S/C27H36O5/c1-20(2)19-32-26(28)27(3,4)15-8-16-31-25-18-22(13-14-24(25)30-6)12-11-21-9-7-10-23(17-21)29-5/h7,9-14,17-18,20H,8,15-16,19H2,1-6H3/b12-11+.
What are the key properties of 2-methylpropyl 5-[2-methoxy-5-[(E)-2-(3-methoxyphenyl)ethenyl]phenoxy]-2,2-dimethylpentanoate?
2-methylpropyl 5-[2-methoxy-5-[(E)-2-(3-methoxyphenyl)ethenyl]phenoxy]-2,2-dimethylpentanoate has a molecular weight of 440.58 g/mol, XLogP of 6.26, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 5-[2-methoxy-5-[(E)-2-(3-methoxyphenyl)ethenyl]phenoxy]-2,2-dimethylpentanoate is sourced from PubChem (CID 53374166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).