6-chlorohexyl (E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoate

C20H29ClO4 — CID 86594318

IUPAC6-chlorohexyl (E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoate
SMILESCCCCOc1ccc(/C=C/C(=O)OCCCCCCCl)cc1OC
InChIInChI=1S/C20H29ClO4/c1-3-4-14-24-18-11-9-17(16-19(18)23-2)10-12-20(22)25-15-8-6-5-7-13-21/h9-12,16H,3-8,13-15H2,1-2H3/b12-10+
InChIKeyJPSOMXJMNQVLLZ-ZRDIBKRKSA-N
MW368.90 g/mol
LogP5.23
Rot. Bonds13

About 6-chlorohexyl (E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoate

6-chlorohexyl (E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoate (PubChem CID 86594318) has the molecular formula C20H29ClO4 and a molecular weight of 368.90 g/mol. Its IUPAC name is 6-chlorohexyl (E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name6-chlorohexyl (E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoate
PubChem CID86594318
Molecular FormulaC20H29ClO4
Molecular Weight368.90 g/mol
Exact Mass368.18
IUPAC Name6-chlorohexyl (E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoate
SMILESCCCCOc1ccc(/C=C/C(=O)OCCCCCCCl)cc1OC
InChIInChI=1S/C20H29ClO4/c1-3-4-14-24-18-11-9-17(16-19(18)23-2)10-12-20(22)25-15-8-6-5-7-13-21/h9-12,16H,3-8,13-15H2,1-2H3/b12-10+
InChIKeyJPSOMXJMNQVLLZ-ZRDIBKRKSA-N
XLogP5.23
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.90
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoic acid;6-chlorohexyl (E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoate
CID 162255990
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
ethyl 3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 131846335
pentyl (E)-3-(4-methoxy-3-pentoxyphenyl)prop-2-enoate
CID 19363451
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-enoyl chloride
CID 21322652
tetracosyl 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 162869680
octadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 5320256

Frequently Asked Questions

What is the IUPAC name of 6-chlorohexyl (E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoate?
The IUPAC name of 6-chlorohexyl (E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoate (CID 86594318) is 6-chlorohexyl (E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for 6-chlorohexyl (E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoate?
The canonical SMILES for 6-chlorohexyl (E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoate is CCCCOc1ccc(/C=C/C(=O)OCCCCCCCl)cc1OC.
What is the InChIKey of 6-chlorohexyl (E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoate?
The InChIKey is JPSOMXJMNQVLLZ-ZRDIBKRKSA-N. The full InChI is InChI=1S/C20H29ClO4/c1-3-4-14-24-18-11-9-17(16-19(18)23-2)10-12-20(22)25-15-8-6-5-7-13-21/h9-12,16H,3-8,13-15H2,1-2H3/b12-10+.
What are the key properties of 6-chlorohexyl (E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoate?
6-chlorohexyl (E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoate has a molecular weight of 368.90 g/mol, XLogP of 5.23, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chlorohexyl (E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 86594318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).