ethyl (E)-3-[4-(3-hydroxyhexoxy)-3-methoxyphenyl]prop-2-enoate

C18H26O5 — CID 11450118

IUPACethyl (E)-3-[4-(3-hydroxyhexoxy)-3-methoxyphenyl]prop-2-enoate
SMILESCCCC(O)CCOc1ccc(/C=C/C(=O)OCC)cc1OC
InChIInChI=1S/C18H26O5/c1-4-6-15(19)11-12-23-16-9-7-14(13-17(16)21-3)8-10-18(20)22-5-2/h7-10,13,15,19H,4-6,11-12H2,1-3H3/b10-8+
InChIKeyRUJDGXNXGWCBDC-CSKARUKUSA-N
MW322.40 g/mol
LogP3.20
Rot. Bonds10

About ethyl (E)-3-[4-(3-hydroxyhexoxy)-3-methoxyphenyl]prop-2-enoate

ethyl (E)-3-[4-(3-hydroxyhexoxy)-3-methoxyphenyl]prop-2-enoate (PubChem CID 11450118) has the molecular formula C18H26O5 and a molecular weight of 322.40 g/mol. Its IUPAC name is ethyl (E)-3-[4-(3-hydroxyhexoxy)-3-methoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-(3-hydroxyhexoxy)-3-methoxyphenyl]prop-2-enoate
PubChem CID11450118
Molecular FormulaC18H26O5
Molecular Weight322.40 g/mol
Exact Mass322.18
IUPAC Nameethyl (E)-3-[4-(3-hydroxyhexoxy)-3-methoxyphenyl]prop-2-enoate
SMILESCCCC(O)CCOc1ccc(/C=C/C(=O)OCC)cc1OC
InChIInChI=1S/C18H26O5/c1-4-6-15(19)11-12-23-16-9-7-14(13-17(16)21-3)8-10-18(20)22-5-2/h7-10,13,15,19H,4-6,11-12H2,1-3H3/b10-8+
InChIKeyRUJDGXNXGWCBDC-CSKARUKUSA-N
XLogP3.20
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 131846335
ethyl (Z)-3-[3-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]prop-2-enoate
CID 92908749
ethyl (E)-3-[3,4-bis(2-fluoroethoxy)phenyl]prop-2-enoate
CID 134093301
ethyl (Z)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 92840869
ethyl (E)-3-[3-[5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl]-4-methoxyphenyl]prop-2-enoate
CID 23242190
ethyl 3-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoate
CID 69299982
6-chlorohexyl (E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoate
CID 86594318
pentyl (E)-3-(4-methoxy-3-pentoxyphenyl)prop-2-enoate
CID 19363451
2-ethylbutyl 3-(4-methoxy-3-propoxyphenyl)prop-2-enoate
CID 73430570
(2,3,4,5,6-pentafluorophenyl)methyl (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7654255
dodecyl 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 71347266
nonyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 164675970

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-(3-hydroxyhexoxy)-3-methoxyphenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-(3-hydroxyhexoxy)-3-methoxyphenyl]prop-2-enoate (CID 11450118) is ethyl (E)-3-[4-(3-hydroxyhexoxy)-3-methoxyphenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-(3-hydroxyhexoxy)-3-methoxyphenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-(3-hydroxyhexoxy)-3-methoxyphenyl]prop-2-enoate is CCCC(O)CCOc1ccc(/C=C/C(=O)OCC)cc1OC.
What is the InChIKey of ethyl (E)-3-[4-(3-hydroxyhexoxy)-3-methoxyphenyl]prop-2-enoate?
The InChIKey is RUJDGXNXGWCBDC-CSKARUKUSA-N. The full InChI is InChI=1S/C18H26O5/c1-4-6-15(19)11-12-23-16-9-7-14(13-17(16)21-3)8-10-18(20)22-5-2/h7-10,13,15,19H,4-6,11-12H2,1-3H3/b10-8+.
What are the key properties of ethyl (E)-3-[4-(3-hydroxyhexoxy)-3-methoxyphenyl]prop-2-enoate?
ethyl (E)-3-[4-(3-hydroxyhexoxy)-3-methoxyphenyl]prop-2-enoate has a molecular weight of 322.40 g/mol, XLogP of 3.20, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-(3-hydroxyhexoxy)-3-methoxyphenyl]prop-2-enoate is sourced from PubChem (CID 11450118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).