2-ethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate;octan-3-yl (E)-3-(2-methoxyphenyl)prop-2-enoate

C36H52O6 — CID 66680785

IUPAC2-ethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate;octan-3-yl (E)-3-(2-methoxyphenyl)prop-2-enoate
SMILESCCCCC(CC)COC(=O)/C=C/c1ccc(OC)cc1.CCCCCC(CC)OC(=O)/C=C/c1ccccc1OC
InChIInChI=1S/2C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16;1-4-6-7-11-16(5-2)21-18(19)14-13-15-10-8-9-12-17(15)20-3/h8-13,15H,4-7,14H2,1-3H3;8-10,12-14,16H,4-7,11H2,1-3H3/b13-10+;14-13+
InChIKeyUECUTFQUMVLOGN-OZKZRIMLSA-N
MW580.81 g/mol
LogP9.08
Rot. Bonds18

About 2-ethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate;octan-3-yl (E)-3-(2-methoxyphenyl)prop-2-enoate

2-ethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate;octan-3-yl (E)-3-(2-methoxyphenyl)prop-2-enoate (PubChem CID 66680785) has the molecular formula C36H52O6 and a molecular weight of 580.81 g/mol. Its IUPAC name is 2-ethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate;octan-3-yl (E)-3-(2-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name2-ethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate;octan-3-yl (E)-3-(2-methoxyphenyl)prop-2-enoate
PubChem CID66680785
Molecular FormulaC36H52O6
Molecular Weight580.81 g/mol
Exact Mass580.38
IUPAC Name2-ethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate;octan-3-yl (E)-3-(2-methoxyphenyl)prop-2-enoate
SMILESCCCCC(CC)COC(=O)/C=C/c1ccc(OC)cc1.CCCCCC(CC)OC(=O)/C=C/c1ccccc1OC
InChIInChI=1S/2C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16;1-4-6-7-11-16(5-2)21-18(19)14-13-15-10-8-9-12-17(15)20-3/h8-13,15H,4-7,14H2,1-3H3;8-10,12-14,16H,4-7,11H2,1-3H3/b13-10+;14-13+
InChIKeyUECUTFQUMVLOGN-OZKZRIMLSA-N
XLogP9.08
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.81
LogP ≤ 59.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

diphenylmethanone;2-ethylhexyl 3-(4-methoxyphenyl)prop-2-enoate
CID 67021609
azanium;octan-3-yl 3-(4-methoxyphenyl)prop-2-enoate;hydroxide
CID 161196227
2-ethylhexyl 2-hydroxybenzoate;2-ethylhexyl 3-(4-methoxyphenyl)prop-2-enoate;3-(4-methoxyphenyl)prop-2-enoic acid
CID 159959578
[(2S)-2-ethylhexyl] 3-phenylprop-2-enoate
CID 162860672
2-ethylhexyl 3-[2-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoate
CID 140807720
2-ethylhexyl (E)-3-(2-propan-2-yloxyphenyl)prop-2-enoate
CID 130331848
2-ethylhexyl (E)-3-[4-[5-[4-[(E)-3-(2-ethylhexoxy)-3-oxoprop-1-enyl]phenoxy]pentoxy]phenyl]prop-2-enoate
CID 10985001
[(2R)-2-ethylhexyl] (E)-3-(2-phenylmethoxyphenyl)prop-2-enoate
CID 134837892
2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate;2-ethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 67109876
2-ethylhexyl 3-(2,4,5-trimethoxyphenyl)prop-2-enoate
CID 91148394
5-ethyl-2-methoxy-3-phenylnon-2-enoic acid;octyl 3-(4-methoxyphenyl)prop-2-enoate
CID 66716155
2-ethylhexyl (E)-3-(3-chloro-4-methoxyphenyl)prop-2-enoate
CID 138756433

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate;octan-3-yl (E)-3-(2-methoxyphenyl)prop-2-enoate?
The IUPAC name of 2-ethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate;octan-3-yl (E)-3-(2-methoxyphenyl)prop-2-enoate (CID 66680785) is 2-ethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate;octan-3-yl (E)-3-(2-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for 2-ethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate;octan-3-yl (E)-3-(2-methoxyphenyl)prop-2-enoate?
The canonical SMILES for 2-ethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate;octan-3-yl (E)-3-(2-methoxyphenyl)prop-2-enoate is CCCCC(CC)COC(=O)/C=C/c1ccc(OC)cc1.CCCCCC(CC)OC(=O)/C=C/c1ccccc1OC.
What is the InChIKey of 2-ethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate;octan-3-yl (E)-3-(2-methoxyphenyl)prop-2-enoate?
The InChIKey is UECUTFQUMVLOGN-OZKZRIMLSA-N. The full InChI is InChI=1S/2C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16;1-4-6-7-11-16(5-2)21-18(19)14-13-15-10-8-9-12-17(15)20-3/h8-13,15H,4-7,14H2,1-3H3;8-10,12-14,16H,4-7,11H2,1-3H3/b13-10+;14-13+.
What are the key properties of 2-ethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate;octan-3-yl (E)-3-(2-methoxyphenyl)prop-2-enoate?
2-ethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate;octan-3-yl (E)-3-(2-methoxyphenyl)prop-2-enoate has a molecular weight of 580.81 g/mol, XLogP of 9.08, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate;octan-3-yl (E)-3-(2-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 66680785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).