ethyl 3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate

C18H26O4 — CID 131846335

IUPACethyl 3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
SMILESCCCCCCOc1ccc(C=CC(=O)OCC)cc1OC
InChIInChI=1S/C18H26O4/c1-4-6-7-8-13-22-16-11-9-15(14-17(16)20-3)10-12-18(19)21-5-2/h9-12,14H,4-8,13H2,1-3H3
InChIKeyMTMPPVIHDAYFMX-UHFFFAOYSA-N
MW306.40 g/mol
LogP4.23
Rot. Bonds10

About ethyl 3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate

ethyl 3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate (PubChem CID 131846335) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is ethyl 3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
PubChem CID131846335
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Nameethyl 3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
SMILESCCCCCCOc1ccc(C=CC(=O)OCC)cc1OC
InChIInChI=1S/C18H26O4/c1-4-6-7-8-13-22-16-11-9-15(14-17(16)20-3)10-12-18(19)21-5-2/h9-12,14H,4-8,13H2,1-3H3
InChIKeyMTMPPVIHDAYFMX-UHFFFAOYSA-N
XLogP4.23
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

nonyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 164675970
hexyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 142627715
dodecyl 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 71347266
pentyl (E)-3-(4-methoxy-3-pentoxyphenyl)prop-2-enoate
CID 19363451
6-chlorohexyl (E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoate
CID 86594318
hexyl 3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 91155822
(4-methoxyphenyl) (E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 19184908
(4-butoxyphenyl) 3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 91554965
(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoic acid;6-chlorohexyl (E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoate
CID 162255990
ethyl (E)-3-[4-(3-hydroxyhexoxy)-3-methoxyphenyl]prop-2-enoate
CID 11450118
methyl (E)-3-[4-[2-[bis[2-[2-(2-decoxyethoxy)ethoxy]ethyl]amino]ethoxy]-3-methoxyphenyl]prop-2-enoate
CID 177487724
pentadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 11407056

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate?
The IUPAC name of ethyl 3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate (CID 131846335) is ethyl 3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for ethyl 3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate?
The canonical SMILES for ethyl 3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate is CCCCCCOc1ccc(C=CC(=O)OCC)cc1OC.
What is the InChIKey of ethyl 3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate?
The InChIKey is MTMPPVIHDAYFMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O4/c1-4-6-7-8-13-22-16-11-9-15(14-17(16)20-3)10-12-18(19)21-5-2/h9-12,14H,4-8,13H2,1-3H3.
What are the key properties of ethyl 3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate?
ethyl 3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate has a molecular weight of 306.40 g/mol, XLogP of 4.23, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 131846335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).