2-ethylhexyl (E)-3-[4-[5-[4-[(E)-3-(2-ethylhexoxy)-3-oxoprop-1-enyl]phenoxy]pentoxy]phenyl]prop-2-enoate

C39H56O6 — CID 10985001

IUPAC2-ethylhexyl (E)-3-[4-[5-[4-[(E)-3-(2-ethylhexoxy)-3-oxoprop-1-enyl]phenoxy]pentoxy]phenyl]prop-2-enoate
SMILESCCCCC(CC)COC(=O)/C=C/c1ccc(OCCCCCOc2ccc(/C=C/C(=O)OCC(CC)CCCC)cc2)cc1
InChIInChI=1S/C39H56O6/c1-5-9-14-32(7-3)30-44-38(40)26-20-34-16-22-36(23-17-34)42-28-12-11-13-29-43-37-24-18-35(19-25-37)21-27-39(41)45-31-33(8-4)15-10-6-2/h16-27,32-33H,5-15,28-31H2,1-4H3/b26-20+,27-21+
InChIKeyOAHLWPDATYPDHY-CRYYDKFDSA-N
MW620.87 g/mol
LogP9.86
Rot. Bonds24

About 2-ethylhexyl (E)-3-[4-[5-[4-[(E)-3-(2-ethylhexoxy)-3-oxoprop-1-enyl]phenoxy]pentoxy]phenyl]prop-2-enoate

2-ethylhexyl (E)-3-[4-[5-[4-[(E)-3-(2-ethylhexoxy)-3-oxoprop-1-enyl]phenoxy]pentoxy]phenyl]prop-2-enoate (PubChem CID 10985001) has the molecular formula C39H56O6 and a molecular weight of 620.87 g/mol. Its IUPAC name is 2-ethylhexyl (E)-3-[4-[5-[4-[(E)-3-(2-ethylhexoxy)-3-oxoprop-1-enyl]phenoxy]pentoxy]phenyl]prop-2-enoate.

Molecular Properties

Compound Name2-ethylhexyl (E)-3-[4-[5-[4-[(E)-3-(2-ethylhexoxy)-3-oxoprop-1-enyl]phenoxy]pentoxy]phenyl]prop-2-enoate
PubChem CID10985001
Molecular FormulaC39H56O6
Molecular Weight620.87 g/mol
Exact Mass620.41
IUPAC Name2-ethylhexyl (E)-3-[4-[5-[4-[(E)-3-(2-ethylhexoxy)-3-oxoprop-1-enyl]phenoxy]pentoxy]phenyl]prop-2-enoate
SMILESCCCCC(CC)COC(=O)/C=C/c1ccc(OCCCCCOc2ccc(/C=C/C(=O)OCC(CC)CCCC)cc2)cc1
InChIInChI=1S/C39H56O6/c1-5-9-14-32(7-3)30-44-38(40)26-20-34-16-22-36(23-17-34)42-28-12-11-13-29-43-37-24-18-35(19-25-37)21-27-39(41)45-31-33(8-4)15-10-6-2/h16-27,32-33H,5-15,28-31H2,1-4H3/b26-20+,27-21+
InChIKeyOAHLWPDATYPDHY-CRYYDKFDSA-N
XLogP9.86
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.87
LogP ≤ 59.86
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

[(2S)-2-ethylhexyl] (Z)-3-[4-(3-methylbutoxy)phenyl]prop-2-enoate
CID 92533035
2-ethylhexyl 3-(4-iodophenyl)prop-2-enoate
CID 140807756
2-ethylhexyl (E)-3-[4-[(E)-2-iodoethenoxy]phenyl]prop-2-enoate
CID 143965762
[(2S)-2-ethylhexyl] 3-phenylprop-2-enoate
CID 162860672
2-ethylhexyl 3-(3-propoxyphenyl)prop-2-enoate
CID 130331752
[2-ethyl-8-[4-(3-methoxy-3-oxoprop-1-enyl)phenoxy]octyl] 2-methylprop-2-enoate
CID 67981142
diphenylmethanone;2-ethylhexyl 3-(4-methoxyphenyl)prop-2-enoate
CID 67021609
2-butylhexyl (E)-3-phenylprop-2-enoate
CID 175008206
butyl 3-(4-propoxyphenyl)prop-2-enoate
CID 130331854
2-ethylhexyl (E)-3-[4-(4-bromobut-1-ynyl)phenyl]prop-2-enoate
CID 134497677
2-chloroethyl (E)-3-(4-tetradecoxyphenyl)prop-2-enoate
CID 12637001
1-O-[(2S)-2-ethylhexyl] 4-O-[(2R)-2-ethylhexyl] (E)-but-2-enedioate
CID 42587879

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl (E)-3-[4-[5-[4-[(E)-3-(2-ethylhexoxy)-3-oxoprop-1-enyl]phenoxy]pentoxy]phenyl]prop-2-enoate?
The IUPAC name of 2-ethylhexyl (E)-3-[4-[5-[4-[(E)-3-(2-ethylhexoxy)-3-oxoprop-1-enyl]phenoxy]pentoxy]phenyl]prop-2-enoate (CID 10985001) is 2-ethylhexyl (E)-3-[4-[5-[4-[(E)-3-(2-ethylhexoxy)-3-oxoprop-1-enyl]phenoxy]pentoxy]phenyl]prop-2-enoate.
What is the SMILES notation for 2-ethylhexyl (E)-3-[4-[5-[4-[(E)-3-(2-ethylhexoxy)-3-oxoprop-1-enyl]phenoxy]pentoxy]phenyl]prop-2-enoate?
The canonical SMILES for 2-ethylhexyl (E)-3-[4-[5-[4-[(E)-3-(2-ethylhexoxy)-3-oxoprop-1-enyl]phenoxy]pentoxy]phenyl]prop-2-enoate is CCCCC(CC)COC(=O)/C=C/c1ccc(OCCCCCOc2ccc(/C=C/C(=O)OCC(CC)CCCC)cc2)cc1.
What is the InChIKey of 2-ethylhexyl (E)-3-[4-[5-[4-[(E)-3-(2-ethylhexoxy)-3-oxoprop-1-enyl]phenoxy]pentoxy]phenyl]prop-2-enoate?
The InChIKey is OAHLWPDATYPDHY-CRYYDKFDSA-N. The full InChI is InChI=1S/C39H56O6/c1-5-9-14-32(7-3)30-44-38(40)26-20-34-16-22-36(23-17-34)42-28-12-11-13-29-43-37-24-18-35(19-25-37)21-27-39(41)45-31-33(8-4)15-10-6-2/h16-27,32-33H,5-15,28-31H2,1-4H3/b26-20+,27-21+.
What are the key properties of 2-ethylhexyl (E)-3-[4-[5-[4-[(E)-3-(2-ethylhexoxy)-3-oxoprop-1-enyl]phenoxy]pentoxy]phenyl]prop-2-enoate?
2-ethylhexyl (E)-3-[4-[5-[4-[(E)-3-(2-ethylhexoxy)-3-oxoprop-1-enyl]phenoxy]pentoxy]phenyl]prop-2-enoate has a molecular weight of 620.87 g/mol, XLogP of 9.86, 24 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-[5-[4-[(E)-3-(2-ethylhexoxy)-3-oxoprop-1-enyl]phenoxy]pentoxy]phenyl]prop-2-enoate is sourced from PubChem (CID 10985001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).