(E)-4-(3-hexoxy-2-methoxyphenyl)-2-oxobut-3-enoic acid

C17H22O5 — CID 82160648

IUPAC(E)-4-(3-hexoxy-2-methoxyphenyl)-2-oxobut-3-enoic acid
SMILESCCCCCCOc1cccc(/C=C/C(=O)C(=O)O)c1OC
InChIInChI=1S/C17H22O5/c1-3-4-5-6-12-22-15-9-7-8-13(16(15)21-2)10-11-14(18)17(19)20/h7-11H,3-6,12H2,1-2H3,(H,19,20)/b11-10+
InChIKeyNUUUGLZAKAPNNX-ZHACJKMWSA-N
MW306.36 g/mol
LogP3.32
Rot. Bonds10

About (E)-4-(3-hexoxy-2-methoxyphenyl)-2-oxobut-3-enoic acid

(E)-4-(3-hexoxy-2-methoxyphenyl)-2-oxobut-3-enoic acid (PubChem CID 82160648) has the molecular formula C17H22O5 and a molecular weight of 306.36 g/mol. Its IUPAC name is (E)-4-(3-hexoxy-2-methoxyphenyl)-2-oxobut-3-enoic acid.

Molecular Properties

Compound Name(E)-4-(3-hexoxy-2-methoxyphenyl)-2-oxobut-3-enoic acid
PubChem CID82160648
Molecular FormulaC17H22O5
Molecular Weight306.36 g/mol
Exact Mass306.15
IUPAC Name(E)-4-(3-hexoxy-2-methoxyphenyl)-2-oxobut-3-enoic acid
SMILESCCCCCCOc1cccc(/C=C/C(=O)C(=O)O)c1OC
InChIInChI=1S/C17H22O5/c1-3-4-5-6-12-22-15-9-7-8-13(16(15)21-2)10-11-14(18)17(19)20/h7-11H,3-6,12H2,1-2H3,(H,19,20)/b11-10+
InChIKeyNUUUGLZAKAPNNX-ZHACJKMWSA-N
XLogP3.32
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2,3-dihexoxyphenyl)prop-2-enoic acid
CID 151218954
(E)-3-(2-heptoxy-3-methoxyphenyl)prop-2-enoic acid
CID 43471820
2-methoxy-3-pentoxybenzaldehyde
CID 82161467
3-(2-undecoxyphenyl)prop-2-enoic acid
CID 139730297
3-[2-methoxy-3-(methoxymethoxy)phenyl]prop-2-enoic acid
CID 69144413
methyl (E)-3-(2,3,4-trihexoxyphenyl)prop-2-enoate
CID 58785374
ethyl (E)-3-(2-heptoxyphenyl)prop-2-enoate
CID 69051271
(Z)-2-(2-methoxyphenyl)-3-(2-pentoxyphenyl)prop-2-enoic acid
CID 83954614
[4-[(E)-3-(2,3,4-trihexoxyphenyl)prop-2-enoyl]oxynaphthalen-1-yl] (E)-3-(2,3,4-trihexoxyphenyl)prop-2-enoate
CID 58914146
(E)-2-methyl-3-(2-tetradecoxyphenyl)prop-2-enoic acid
CID 12636969
3-butoxy-2-methoxybenzoic acid
CID 82161610
(E)-3-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-carboxyethenyl]-2,5-dihexadecoxyphenyl]ethenyl]-2,5-dihexadecoxyphenyl]ethenyl]-2,5-dihexadecoxyphenyl]prop-2-enoic acid
CID 102032929

Frequently Asked Questions

What is the IUPAC name of (E)-4-(3-hexoxy-2-methoxyphenyl)-2-oxobut-3-enoic acid?
The IUPAC name of (E)-4-(3-hexoxy-2-methoxyphenyl)-2-oxobut-3-enoic acid (CID 82160648) is (E)-4-(3-hexoxy-2-methoxyphenyl)-2-oxobut-3-enoic acid.
What is the SMILES notation for (E)-4-(3-hexoxy-2-methoxyphenyl)-2-oxobut-3-enoic acid?
The canonical SMILES for (E)-4-(3-hexoxy-2-methoxyphenyl)-2-oxobut-3-enoic acid is CCCCCCOc1cccc(/C=C/C(=O)C(=O)O)c1OC.
What is the InChIKey of (E)-4-(3-hexoxy-2-methoxyphenyl)-2-oxobut-3-enoic acid?
The InChIKey is NUUUGLZAKAPNNX-ZHACJKMWSA-N. The full InChI is InChI=1S/C17H22O5/c1-3-4-5-6-12-22-15-9-7-8-13(16(15)21-2)10-11-14(18)17(19)20/h7-11H,3-6,12H2,1-2H3,(H,19,20)/b11-10+.
What are the key properties of (E)-4-(3-hexoxy-2-methoxyphenyl)-2-oxobut-3-enoic acid?
(E)-4-(3-hexoxy-2-methoxyphenyl)-2-oxobut-3-enoic acid has a molecular weight of 306.36 g/mol, XLogP of 3.32, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3-hexoxy-2-methoxyphenyl)-2-oxobut-3-enoic acid is sourced from PubChem (CID 82160648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).