(E)-3-[3-methoxy-4-[(2,4,4-trimethyl-2-propan-2-ylhexanoyl)oxymethoxy]phenyl]prop-2-enoic acid

C23H34O6 — CID 156577589

IUPAC(E)-3-[3-methoxy-4-[(2,4,4-trimethyl-2-propan-2-ylhexanoyl)oxymethoxy]phenyl]prop-2-enoic acid
SMILESCCC(C)(C)CC(C)(C(=O)OCOc1ccc(/C=C/C(=O)O)cc1OC)C(C)C
InChIInChI=1S/C23H34O6/c1-8-22(4,5)14-23(6,16(2)3)21(26)29-15-28-18-11-9-17(10-12-20(24)25)13-19(18)27-7/h9-13,16H,8,14-15H2,1-7H3,(H,24,25)/b12-10+
InChIKeyMEWCWKYXTRYNBY-ZRDIBKRKSA-N
MW406.52 g/mol
LogP5.16
Rot. Bonds11

About (E)-3-[3-methoxy-4-[(2,4,4-trimethyl-2-propan-2-ylhexanoyl)oxymethoxy]phenyl]prop-2-enoic acid

(E)-3-[3-methoxy-4-[(2,4,4-trimethyl-2-propan-2-ylhexanoyl)oxymethoxy]phenyl]prop-2-enoic acid (PubChem CID 156577589) has the molecular formula C23H34O6 and a molecular weight of 406.52 g/mol. Its IUPAC name is (E)-3-[3-methoxy-4-[(2,4,4-trimethyl-2-propan-2-ylhexanoyl)oxymethoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-methoxy-4-[(2,4,4-trimethyl-2-propan-2-ylhexanoyl)oxymethoxy]phenyl]prop-2-enoic acid
PubChem CID156577589
Molecular FormulaC23H34O6
Molecular Weight406.52 g/mol
Exact Mass406.24
IUPAC Name(E)-3-[3-methoxy-4-[(2,4,4-trimethyl-2-propan-2-ylhexanoyl)oxymethoxy]phenyl]prop-2-enoic acid
SMILESCCC(C)(C)CC(C)(C(=O)OCOc1ccc(/C=C/C(=O)O)cc1OC)C(C)C
InChIInChI=1S/C23H34O6/c1-8-22(4,5)14-23(6,16(2)3)21(26)29-15-28-18-11-9-17(10-12-20(24)25)13-19(18)27-7/h9-13,16H,8,14-15H2,1-7H3,(H,24,25)/b12-10+
InChIKeyMEWCWKYXTRYNBY-ZRDIBKRKSA-N
XLogP5.16
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.52
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-(fluoromethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 168908115
3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 4652824
(E)-3-[3-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoic acid
CID 146640129
(E)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid;ethane;2-methylpropan-2-ol
CID 142376812
3-[3-methoxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl]prop-2-enoic acid
CID 77022183
(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoic acid
CID 20534154
(E)-3-[3-methoxy-4-(2-methylpropanoyloxy)phenyl]prop-2-enoic acid;yttrium
CID 58284179
(E)-3-[4-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 20993299
(E)-3-[4-methoxy-3-(2-methoxyethoxy)phenyl]prop-2-enoic acid
CID 29018494
3-[4-methoxy-3-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid
CID 76890239
3-[3-methoxy-4-[4-(4-methylphenyl)sulfanylbutoxy]phenyl]prop-2-enoic acid
CID 3710207
3-[3-[2-(diethylamino)ethoxy]-4-methoxyphenyl]prop-2-enoic acid
CID 20984119

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-methoxy-4-[(2,4,4-trimethyl-2-propan-2-ylhexanoyl)oxymethoxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-methoxy-4-[(2,4,4-trimethyl-2-propan-2-ylhexanoyl)oxymethoxy]phenyl]prop-2-enoic acid (CID 156577589) is (E)-3-[3-methoxy-4-[(2,4,4-trimethyl-2-propan-2-ylhexanoyl)oxymethoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-methoxy-4-[(2,4,4-trimethyl-2-propan-2-ylhexanoyl)oxymethoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-methoxy-4-[(2,4,4-trimethyl-2-propan-2-ylhexanoyl)oxymethoxy]phenyl]prop-2-enoic acid is CCC(C)(C)CC(C)(C(=O)OCOc1ccc(/C=C/C(=O)O)cc1OC)C(C)C.
What is the InChIKey of (E)-3-[3-methoxy-4-[(2,4,4-trimethyl-2-propan-2-ylhexanoyl)oxymethoxy]phenyl]prop-2-enoic acid?
The InChIKey is MEWCWKYXTRYNBY-ZRDIBKRKSA-N. The full InChI is InChI=1S/C23H34O6/c1-8-22(4,5)14-23(6,16(2)3)21(26)29-15-28-18-11-9-17(10-12-20(24)25)13-19(18)27-7/h9-13,16H,8,14-15H2,1-7H3,(H,24,25)/b12-10+.
What are the key properties of (E)-3-[3-methoxy-4-[(2,4,4-trimethyl-2-propan-2-ylhexanoyl)oxymethoxy]phenyl]prop-2-enoic acid?
(E)-3-[3-methoxy-4-[(2,4,4-trimethyl-2-propan-2-ylhexanoyl)oxymethoxy]phenyl]prop-2-enoic acid has a molecular weight of 406.52 g/mol, XLogP of 5.16, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-methoxy-4-[(2,4,4-trimethyl-2-propan-2-ylhexanoyl)oxymethoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 156577589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).