2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyethyl 2-methylbutanoate

C17H22O5 — CID 168837457

IUPAC2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyethyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCOC(=O)/C=C/c1ccc(OC)cc1
InChIInChI=1S/C17H22O5/c1-4-13(2)17(19)22-12-11-21-16(18)10-7-14-5-8-15(20-3)9-6-14/h5-10,13H,4,11-12H2,1-3H3/b10-7+
InChIKeySSWMPPJGUQTQDV-JXMROGBWSA-N
MW306.36 g/mol
LogP2.84
Rot. Bonds8

About 2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyethyl 2-methylbutanoate

2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyethyl 2-methylbutanoate (PubChem CID 168837457) has the molecular formula C17H22O5 and a molecular weight of 306.36 g/mol. Its IUPAC name is 2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyethyl 2-methylbutanoate.

Molecular Properties

Compound Name2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyethyl 2-methylbutanoate
PubChem CID168837457
Molecular FormulaC17H22O5
Molecular Weight306.36 g/mol
Exact Mass306.15
IUPAC Name2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyethyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCOC(=O)/C=C/c1ccc(OC)cc1
InChIInChI=1S/C17H22O5/c1-4-13(2)17(19)22-12-11-21-16(18)10-7-14-5-8-15(20-3)9-6-14/h5-10,13H,4,11-12H2,1-3H3/b10-7+
InChIKeySSWMPPJGUQTQDV-JXMROGBWSA-N
XLogP2.84
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.84
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-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenoxy]hexyl 2-methylbutanoate
CID 153465431
butyl 3-(4-methoxyphenyl)prop-2-enoate
CID 53421003
butyl (E)-3-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoate
CID 56950890
2-butoxyethyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 6450437
6-methylheptyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 22341896
3-aminopropyl (E)-3-(4-methoxyphenyl)prop-2-enoate;hydrochloride
CID 175106666
[(2S)-2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxypropyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 93483150
butyl (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 10221471
4-[3-(4-methoxyphenyl)prop-2-enoyloxy]but-2-ynyl 3-(4-methoxyphenyl)prop-2-enoate
CID 5113782
2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyethyl 3,5-diaminobenzoate
CID 144577578
methoxycarbonyl 3-(4-methoxyphenyl)prop-2-enoate
CID 54117428
16-[3-(4-methoxyphenyl)prop-2-enoyloxy]hexadecyl 16-[3-(4-methoxyphenyl)prop-2-enoyloxy]hexadecanoate
CID 162851659

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyethyl 2-methylbutanoate?
The IUPAC name of 2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyethyl 2-methylbutanoate (CID 168837457) is 2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyethyl 2-methylbutanoate.
What is the SMILES notation for 2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyethyl 2-methylbutanoate?
The canonical SMILES for 2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyethyl 2-methylbutanoate is CCC(C)C(=O)OCCOC(=O)/C=C/c1ccc(OC)cc1.
What is the InChIKey of 2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyethyl 2-methylbutanoate?
The InChIKey is SSWMPPJGUQTQDV-JXMROGBWSA-N. The full InChI is InChI=1S/C17H22O5/c1-4-13(2)17(19)22-12-11-21-16(18)10-7-14-5-8-15(20-3)9-6-14/h5-10,13H,4,11-12H2,1-3H3/b10-7+.
What are the key properties of 2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyethyl 2-methylbutanoate?
2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyethyl 2-methylbutanoate has a molecular weight of 306.36 g/mol, XLogP of 2.84, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyethyl 2-methylbutanoate is sourced from PubChem (CID 168837457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).