ethene;[4-(2-methoxyethoxy)phenyl] 4-(2-methylbutoxy)benzoate;(4-methoxyphenyl) 4-(2-methylbutoxy)benzoate

C44H56O9 — CID 54378980

IUPACethene;[4-(2-methoxyethoxy)phenyl] 4-(2-methylbutoxy)benzoate;(4-methoxyphenyl) 4-(2-methylbutoxy)benzoate
SMILESC=C.C=C.CCC(C)COc1ccc(C(=O)Oc2ccc(OC)cc2)cc1.CCC(C)COc1ccc(C(=O)Oc2ccc(OCCOC)cc2)cc1
InChIInChI=1S/C21H26O5.C19H22O4.2C2H4/c1-4-16(2)15-25-19-7-5-17(6-8-19)21(22)26-20-11-9-18(10-12-20)24-14-13-23-3;1-4-14(2)13-22-17-7-5-15(6-8-17)19(20)23-18-11-9-16(21-3)10-12-18;2*1-2/h5-12,16H,4,13-15H2,1-3H3;5-12,14H,4,13H2,1-3H3;2*1-2H2
InChIKeyUYPAERMUCSDMSL-UHFFFAOYSA-N
MW728.92 g/mol
LogP10.30
Rot. Bonds17

About ethene;[4-(2-methoxyethoxy)phenyl] 4-(2-methylbutoxy)benzoate;(4-methoxyphenyl) 4-(2-methylbutoxy)benzoate

ethene;[4-(2-methoxyethoxy)phenyl] 4-(2-methylbutoxy)benzoate;(4-methoxyphenyl) 4-(2-methylbutoxy)benzoate (PubChem CID 54378980) has the molecular formula C44H56O9 and a molecular weight of 728.92 g/mol. Its IUPAC name is ethene;[4-(2-methoxyethoxy)phenyl] 4-(2-methylbutoxy)benzoate;(4-methoxyphenyl) 4-(2-methylbutoxy)benzoate.

Molecular Properties

Compound Nameethene;[4-(2-methoxyethoxy)phenyl] 4-(2-methylbutoxy)benzoate;(4-methoxyphenyl) 4-(2-methylbutoxy)benzoate
PubChem CID54378980
Molecular FormulaC44H56O9
Molecular Weight728.92 g/mol
Exact Mass728.39
IUPAC Nameethene;[4-(2-methoxyethoxy)phenyl] 4-(2-methylbutoxy)benzoate;(4-methoxyphenyl) 4-(2-methylbutoxy)benzoate
SMILESC=C.C=C.CCC(C)COc1ccc(C(=O)Oc2ccc(OC)cc2)cc1.CCC(C)COc1ccc(C(=O)Oc2ccc(OCCOC)cc2)cc1
InChIInChI=1S/C21H26O5.C19H22O4.2C2H4/c1-4-16(2)15-25-19-7-5-17(6-8-19)21(22)26-20-11-9-18(10-12-20)24-14-13-23-3;1-4-14(2)13-22-17-7-5-15(6-8-17)19(20)23-18-11-9-16(21-3)10-12-18;2*1-2/h5-12,16H,4,13-15H2,1-3H3;5-12,14H,4,13H2,1-3H3;2*1-2H2
InChIKeyUYPAERMUCSDMSL-UHFFFAOYSA-N
XLogP10.30
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.92
LogP ≤ 510.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-methoxyphenyl) 4-(6-methoxyhexoxy)benzoate
CID 142377359
methyl 4-(2-methylbutoxy)benzoate
CID 18342003
[4-[4-[(2S)-2-methylbutoxy]phenyl]phenyl] 4-hex-5-enoxybenzoate
CID 175207098
(4-cyanophenyl) 4-(2-methylbutoxy)benzoate
CID 605615
[4-(4-methoxyphenyl)phenyl] 4-[2-(2-methylbutanoyloxy)ethoxy]benzoate;methyl 4-[4-[4-[2-(2-methylbutanoyloxy)ethoxy]benzoyl]oxyphenyl]benzoate
CID 160882435
[4-[4-(2-methylbutoxy)phenyl]phenyl] 4-dec-9-enoxybenzoate
CID 67948265
(4-non-8-enoxyphenyl) 4-[4-(2-methylbutoxy)phenyl]benzoate
CID 67948267
(4-methoxyphenyl) 4-pentoxybenzoate
CID 23011479
(4-propanoylphenyl) 4-(2-methoxyethoxy)benzoate
CID 23012931
(4-methoxyphenyl) 4-[2-[2,3,5,6-tetrafluoro-4-[(2S)-2-methylbutoxy]phenyl]ethynyl]benzoate
CID 102446375
(4-methoxyphenyl) 4-ethoxybenzoate
CID 23011327
[4-(4-methoxyphenyl)phenyl] 4-[6-(2-methylbutanoyloxy)hexoxy]benzoate
CID 153445029

Frequently Asked Questions

What is the IUPAC name of ethene;[4-(2-methoxyethoxy)phenyl] 4-(2-methylbutoxy)benzoate;(4-methoxyphenyl) 4-(2-methylbutoxy)benzoate?
The IUPAC name of ethene;[4-(2-methoxyethoxy)phenyl] 4-(2-methylbutoxy)benzoate;(4-methoxyphenyl) 4-(2-methylbutoxy)benzoate (CID 54378980) is ethene;[4-(2-methoxyethoxy)phenyl] 4-(2-methylbutoxy)benzoate;(4-methoxyphenyl) 4-(2-methylbutoxy)benzoate.
What is the SMILES notation for ethene;[4-(2-methoxyethoxy)phenyl] 4-(2-methylbutoxy)benzoate;(4-methoxyphenyl) 4-(2-methylbutoxy)benzoate?
The canonical SMILES for ethene;[4-(2-methoxyethoxy)phenyl] 4-(2-methylbutoxy)benzoate;(4-methoxyphenyl) 4-(2-methylbutoxy)benzoate is C=C.C=C.CCC(C)COc1ccc(C(=O)Oc2ccc(OC)cc2)cc1.CCC(C)COc1ccc(C(=O)Oc2ccc(OCCOC)cc2)cc1.
What is the InChIKey of ethene;[4-(2-methoxyethoxy)phenyl] 4-(2-methylbutoxy)benzoate;(4-methoxyphenyl) 4-(2-methylbutoxy)benzoate?
The InChIKey is UYPAERMUCSDMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O5.C19H22O4.2C2H4/c1-4-16(2)15-25-19-7-5-17(6-8-19)21(22)26-20-11-9-18(10-12-20)24-14-13-23-3;1-4-14(2)13-22-17-7-5-15(6-8-17)19(20)23-18-11-9-16(21-3)10-12-18;2*1-2/h5-12,16H,4,13-15H2,1-3H3;5-12,14H,4,13H2,1-3H3;2*1-2H2.
What are the key properties of ethene;[4-(2-methoxyethoxy)phenyl] 4-(2-methylbutoxy)benzoate;(4-methoxyphenyl) 4-(2-methylbutoxy)benzoate?
ethene;[4-(2-methoxyethoxy)phenyl] 4-(2-methylbutoxy)benzoate;(4-methoxyphenyl) 4-(2-methylbutoxy)benzoate has a molecular weight of 728.92 g/mol, XLogP of 10.30, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;[4-(2-methoxyethoxy)phenyl] 4-(2-methylbutoxy)benzoate;(4-methoxyphenyl) 4-(2-methylbutoxy)benzoate is sourced from PubChem (CID 54378980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).