4-O-[(4-methoxyphenyl)methyl] 1-O-(4-methylpentyl) (E)-but-2-enedioate

C18H24O5 — CID 91715760

IUPAC4-O-[(4-methoxyphenyl)methyl] 1-O-(4-methylpentyl) (E)-but-2-enedioate
SMILESCOc1ccc(COC(=O)/C=C/C(=O)OCCCC(C)C)cc1
InChIInChI=1S/C18H24O5/c1-14(2)5-4-12-22-17(19)10-11-18(20)23-13-15-6-8-16(21-3)9-7-15/h6-11,14H,4-5,12-13H2,1-3H3/b11-10+
InChIKeyYWBYLCZLYJJIQZ-ZHACJKMWSA-N
MW320.39 g/mol
LogP3.27
Rot. Bonds9

About 4-O-[(4-methoxyphenyl)methyl] 1-O-(4-methylpentyl) (E)-but-2-enedioate

4-O-[(4-methoxyphenyl)methyl] 1-O-(4-methylpentyl) (E)-but-2-enedioate (PubChem CID 91715760) has the molecular formula C18H24O5 and a molecular weight of 320.39 g/mol. Its IUPAC name is 4-O-[(4-methoxyphenyl)methyl] 1-O-(4-methylpentyl) (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[(4-methoxyphenyl)methyl] 1-O-(4-methylpentyl) (E)-but-2-enedioate
PubChem CID91715760
Molecular FormulaC18H24O5
Molecular Weight320.39 g/mol
Exact Mass320.16
IUPAC Name4-O-[(4-methoxyphenyl)methyl] 1-O-(4-methylpentyl) (E)-but-2-enedioate
SMILESCOc1ccc(COC(=O)/C=C/C(=O)OCCCC(C)C)cc1
InChIInChI=1S/C18H24O5/c1-14(2)5-4-12-22-17(19)10-11-18(20)23-13-15-6-8-16(21-3)9-7-15/h6-11,14H,4-5,12-13H2,1-3H3/b11-10+
InChIKeyYWBYLCZLYJJIQZ-ZHACJKMWSA-N
XLogP3.27
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-methylheptyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 22341896
4-O-[[4-[[(Z)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]phenyl]methyl] 1-O-methyl (Z)-but-2-enedioate
CID 102439489
bis(11-methyldodecyl) (E)-but-2-enedioate
CID 6366102
bis[[4-[tris(3-methylbutyl)silyl]phenyl]methyl] (E)-but-2-enedioate
CID 139703204
4-O-(2,4-dimethylpentan-3-yl) 1-O-(4-methylpentyl) (E)-but-2-enedioate
CID 91728091
(4-methoxyphenyl)methyl 3-(4-formylphenyl)prop-2-enoate
CID 86758303
4-O-(4-methoxyphenyl) 1-O-(naphthalen-2-ylmethyl) (E)-but-2-enedioate
CID 91717170
ethyl (Z,4S)-4-[(4-methoxyphenyl)methoxy]pent-2-enoate
CID 53380978
1-O-(8-chlorooctyl) 4-O-(4-methylpentyl) (E)-but-2-enedioate
CID 91698433
3-methylbutyl 2-(4-methoxyphenyl)acetate
CID 15721358
(4-methoxyphenyl)methyl (2S)-2-amino-4-methylpentanoate
CID 61303711
dimethyl 2-[3-[(4-methoxyphenyl)methoxy]propyl]propanedioate
CID 155933233

Frequently Asked Questions

What is the IUPAC name of 4-O-[(4-methoxyphenyl)methyl] 1-O-(4-methylpentyl) (E)-but-2-enedioate?
The IUPAC name of 4-O-[(4-methoxyphenyl)methyl] 1-O-(4-methylpentyl) (E)-but-2-enedioate (CID 91715760) is 4-O-[(4-methoxyphenyl)methyl] 1-O-(4-methylpentyl) (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[(4-methoxyphenyl)methyl] 1-O-(4-methylpentyl) (E)-but-2-enedioate?
The canonical SMILES for 4-O-[(4-methoxyphenyl)methyl] 1-O-(4-methylpentyl) (E)-but-2-enedioate is COc1ccc(COC(=O)/C=C/C(=O)OCCCC(C)C)cc1.
What is the InChIKey of 4-O-[(4-methoxyphenyl)methyl] 1-O-(4-methylpentyl) (E)-but-2-enedioate?
The InChIKey is YWBYLCZLYJJIQZ-ZHACJKMWSA-N. The full InChI is InChI=1S/C18H24O5/c1-14(2)5-4-12-22-17(19)10-11-18(20)23-13-15-6-8-16(21-3)9-7-15/h6-11,14H,4-5,12-13H2,1-3H3/b11-10+.
What are the key properties of 4-O-[(4-methoxyphenyl)methyl] 1-O-(4-methylpentyl) (E)-but-2-enedioate?
4-O-[(4-methoxyphenyl)methyl] 1-O-(4-methylpentyl) (E)-but-2-enedioate has a molecular weight of 320.39 g/mol, XLogP of 3.27, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(4-methoxyphenyl)methyl] 1-O-(4-methylpentyl) (E)-but-2-enedioate is sourced from PubChem (CID 91715760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).