5-ethyl-2-methoxy-3-phenylnon-2-enoic acid;octyl 3-(4-methoxyphenyl)prop-2-enoate

C36H52O6 — CID 66716155

IUPAC5-ethyl-2-methoxy-3-phenylnon-2-enoic acid;octyl 3-(4-methoxyphenyl)prop-2-enoate
SMILESCCCCC(CC)CC(=C(OC)C(=O)O)c1ccccc1.CCCCCCCCOC(=O)C=Cc1ccc(OC)cc1
InChIInChI=1S/2C18H26O3/c1-4-6-10-14(5-2)13-16(17(21-3)18(19)20)15-11-8-7-9-12-15;1-3-4-5-6-7-8-15-21-18(19)14-11-16-9-12-17(20-2)13-10-16/h7-9,11-12,14H,4-6,10,13H2,1-3H3,(H,19,20);9-14H,3-8,15H2,1-2H3
InChIKeyGYGORJKTHVAAOX-UHFFFAOYSA-N
MW580.81 g/mol
LogP9.35
Rot. Bonds19

About 5-ethyl-2-methoxy-3-phenylnon-2-enoic acid;octyl 3-(4-methoxyphenyl)prop-2-enoate

5-ethyl-2-methoxy-3-phenylnon-2-enoic acid;octyl 3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 66716155) has the molecular formula C36H52O6 and a molecular weight of 580.81 g/mol. Its IUPAC name is 5-ethyl-2-methoxy-3-phenylnon-2-enoic acid;octyl 3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name5-ethyl-2-methoxy-3-phenylnon-2-enoic acid;octyl 3-(4-methoxyphenyl)prop-2-enoate
PubChem CID66716155
Molecular FormulaC36H52O6
Molecular Weight580.81 g/mol
Exact Mass580.38
IUPAC Name5-ethyl-2-methoxy-3-phenylnon-2-enoic acid;octyl 3-(4-methoxyphenyl)prop-2-enoate
SMILESCCCCC(CC)CC(=C(OC)C(=O)O)c1ccccc1.CCCCCCCCOC(=O)C=Cc1ccc(OC)cc1
InChIInChI=1S/2C18H26O3/c1-4-6-10-14(5-2)13-16(17(21-3)18(19)20)15-11-8-7-9-12-15;1-3-4-5-6-7-8-15-21-18(19)14-11-16-9-12-17(20-2)13-10-16/h7-9,11-12,14H,4-6,10,13H2,1-3H3,(H,19,20);9-14H,3-8,15H2,1-2H3
InChIKeyGYGORJKTHVAAOX-UHFFFAOYSA-N
XLogP9.35
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.81
LogP ≤ 59.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

diphenylmethanone;2-ethylhexyl 3-(4-methoxyphenyl)prop-2-enoate
CID 67021609
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-ethylhexyl 2-hydroxybenzoate;2-ethylhexyl 3-(4-methoxyphenyl)prop-2-enoate;3-(4-methoxyphenyl)prop-2-enoic acid
CID 159959578
2-ethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate;octan-3-yl (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 66680785
2-ethylhexyl (E)-3-[4-[5-[4-[(E)-3-(2-ethylhexoxy)-3-oxoprop-1-enyl]phenoxy]pentoxy]phenyl]prop-2-enoate
CID 10985001
4-ethyl-2-[(4-methoxyphenyl)methylidene]octanoic acid;octyl 2-hydroxybenzoate
CID 70120695
octadecyl 3-[4-(3-octadecoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 54159184
2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate;2-ethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 67109876
6-methylheptyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 22341896
2-ethoxyethyl (E)-3-(4-methoxyphenyl)prop-2-enoate;2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate
CID 174862857
[(2S)-2-ethylhexyl] 3-phenylprop-2-enoate
CID 162860672

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-methoxy-3-phenylnon-2-enoic acid;octyl 3-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of 5-ethyl-2-methoxy-3-phenylnon-2-enoic acid;octyl 3-(4-methoxyphenyl)prop-2-enoate (CID 66716155) is 5-ethyl-2-methoxy-3-phenylnon-2-enoic acid;octyl 3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for 5-ethyl-2-methoxy-3-phenylnon-2-enoic acid;octyl 3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for 5-ethyl-2-methoxy-3-phenylnon-2-enoic acid;octyl 3-(4-methoxyphenyl)prop-2-enoate is CCCCC(CC)CC(=C(OC)C(=O)O)c1ccccc1.CCCCCCCCOC(=O)C=Cc1ccc(OC)cc1.
What is the InChIKey of 5-ethyl-2-methoxy-3-phenylnon-2-enoic acid;octyl 3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is GYGORJKTHVAAOX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H26O3/c1-4-6-10-14(5-2)13-16(17(21-3)18(19)20)15-11-8-7-9-12-15;1-3-4-5-6-7-8-15-21-18(19)14-11-16-9-12-17(20-2)13-10-16/h7-9,11-12,14H,4-6,10,13H2,1-3H3,(H,19,20);9-14H,3-8,15H2,1-2H3.
What are the key properties of 5-ethyl-2-methoxy-3-phenylnon-2-enoic acid;octyl 3-(4-methoxyphenyl)prop-2-enoate?
5-ethyl-2-methoxy-3-phenylnon-2-enoic acid;octyl 3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 580.81 g/mol, XLogP of 9.35, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-methoxy-3-phenylnon-2-enoic acid;octyl 3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 66716155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).