2-[3-cyclohexyl-6-[4-(3-hydroxypropyl)phenyl]-2-[2-(2-methylprop-2-enoxy)ethyl]-4-(2-methylprop-2-enoyloxymethyl)phenoxy]ethyl 2-methylprop-2-enoate

C38H50O7 — CID 134198145

IUPAC2-[3-cyclohexyl-6-[4-(3-hydroxypropyl)phenyl]-2-[2-(2-methylprop-2-enoxy)ethyl]-4-(2-methylprop-2-enoyloxymethyl)phenoxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)COCCc1c(OCCOC(=O)C(=C)C)c(-c2ccc(CCCO)cc2)cc(COC(=O)C(=C)C)c1C1CCCCC1
InChIInChI=1S/C38H50O7/c1-26(2)24-42-20-18-33-35(31-12-8-7-9-13-31)32(25-45-38(41)28(5)6)23-34(30-16-14-29(15-17-30)11-10-19-39)36(33)43-21-22-44-37(40)27(3)4/h14-17,23,31,39H,1,3,5,7-13,18-22,24-25H2,2,4,6H3
InChIKeyHBJWFYWSEFQPSF-UHFFFAOYSA-N
MW618.81 g/mol
LogP7.58
Rot. Bonds18

About 2-[3-cyclohexyl-6-[4-(3-hydroxypropyl)phenyl]-2-[2-(2-methylprop-2-enoxy)ethyl]-4-(2-methylprop-2-enoyloxymethyl)phenoxy]ethyl 2-methylprop-2-enoate

2-[3-cyclohexyl-6-[4-(3-hydroxypropyl)phenyl]-2-[2-(2-methylprop-2-enoxy)ethyl]-4-(2-methylprop-2-enoyloxymethyl)phenoxy]ethyl 2-methylprop-2-enoate (PubChem CID 134198145) has the molecular formula C38H50O7 and a molecular weight of 618.81 g/mol. Its IUPAC name is 2-[3-cyclohexyl-6-[4-(3-hydroxypropyl)phenyl]-2-[2-(2-methylprop-2-enoxy)ethyl]-4-(2-methylprop-2-enoyloxymethyl)phenoxy]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[3-cyclohexyl-6-[4-(3-hydroxypropyl)phenyl]-2-[2-(2-methylprop-2-enoxy)ethyl]-4-(2-methylprop-2-enoyloxymethyl)phenoxy]ethyl 2-methylprop-2-enoate
PubChem CID134198145
Molecular FormulaC38H50O7
Molecular Weight618.81 g/mol
Exact Mass618.36
IUPAC Name2-[3-cyclohexyl-6-[4-(3-hydroxypropyl)phenyl]-2-[2-(2-methylprop-2-enoxy)ethyl]-4-(2-methylprop-2-enoyloxymethyl)phenoxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)COCCc1c(OCCOC(=O)C(=C)C)c(-c2ccc(CCCO)cc2)cc(COC(=O)C(=C)C)c1C1CCCCC1
InChIInChI=1S/C38H50O7/c1-26(2)24-42-20-18-33-35(31-12-8-7-9-13-31)32(25-45-38(41)28(5)6)23-34(30-16-14-29(15-17-30)11-10-19-39)36(33)43-21-22-44-37(40)27(3)4/h14-17,23,31,39H,1,3,5,7-13,18-22,24-25H2,2,4,6H3
InChIKeyHBJWFYWSEFQPSF-UHFFFAOYSA-N
XLogP7.58
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.81
LogP ≤ 57.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-cyclohexyl-2-ethylphenyl)-5-(3-hydroxypropyl)phenyl]methyl 2-methylprop-2-enoate
CID 134200902
2-[5-cyclohexyl-2-[4-(2-hydroxyethoxy)phenyl]phenyl]ethyl 2-methylprop-2-enoate
CID 134200423
2-[5-[2-ethyl-4-(4-methylcyclohexyl)phenyl]-2-[4-(3-hydroxypropyl)phenyl]-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate
CID 145122647
2-[2-[4-(3-hydroxypropyl)phenyl]-5-[4-(4-methylcyclohexyl)phenyl]-3-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate
CID 145122876
[2-[4-(4-cyclohexylphenyl)-3-methylphenyl]-5-(2-hydroxyethyl)phenyl]methyl 2-methylprop-2-enoate
CID 134201033
2-[5-decyl-2-[4-(3-hydroxypropyl)phenyl]phenyl]ethyl 2-methylprop-2-enoate
CID 134193213
2-[6-[2-ethyl-4-(3-hydroxypropyl)phenyl]-2-fluoro-3-[4-(3-formyloxypropyl)phenyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 146589549
2-[4-[3-ethyl-4-[2-ethyl-4-(3-hydroxypropyl)phenyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 118699985
2-[5-cyclohexyl-2-[4-[4-(2-hydroxyethoxy)phenyl]phenyl]-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate
CID 134201044
3-[2-[3-ethyl-4-[4-(3-hydroxypropyl)phenyl]phenyl]-5-methylphenyl]propyl 2-methylprop-2-enoate
CID 134193727
3-[5-(4-cyclohexyl-2-fluorophenyl)-2-(2-hydroxyethoxy)phenyl]propyl 2-methylprop-2-enoate
CID 134200643
2-[4-(4-cyclohexyl-2-ethylphenyl)-2-[3-(2-methylprop-2-enoxy)propyl]phenoxy]ethanol
CID 134198038

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyclohexyl-6-[4-(3-hydroxypropyl)phenyl]-2-[2-(2-methylprop-2-enoxy)ethyl]-4-(2-methylprop-2-enoyloxymethyl)phenoxy]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[3-cyclohexyl-6-[4-(3-hydroxypropyl)phenyl]-2-[2-(2-methylprop-2-enoxy)ethyl]-4-(2-methylprop-2-enoyloxymethyl)phenoxy]ethyl 2-methylprop-2-enoate (CID 134198145) is 2-[3-cyclohexyl-6-[4-(3-hydroxypropyl)phenyl]-2-[2-(2-methylprop-2-enoxy)ethyl]-4-(2-methylprop-2-enoyloxymethyl)phenoxy]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[3-cyclohexyl-6-[4-(3-hydroxypropyl)phenyl]-2-[2-(2-methylprop-2-enoxy)ethyl]-4-(2-methylprop-2-enoyloxymethyl)phenoxy]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[3-cyclohexyl-6-[4-(3-hydroxypropyl)phenyl]-2-[2-(2-methylprop-2-enoxy)ethyl]-4-(2-methylprop-2-enoyloxymethyl)phenoxy]ethyl 2-methylprop-2-enoate is C=C(C)COCCc1c(OCCOC(=O)C(=C)C)c(-c2ccc(CCCO)cc2)cc(COC(=O)C(=C)C)c1C1CCCCC1.
What is the InChIKey of 2-[3-cyclohexyl-6-[4-(3-hydroxypropyl)phenyl]-2-[2-(2-methylprop-2-enoxy)ethyl]-4-(2-methylprop-2-enoyloxymethyl)phenoxy]ethyl 2-methylprop-2-enoate?
The InChIKey is HBJWFYWSEFQPSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50O7/c1-26(2)24-42-20-18-33-35(31-12-8-7-9-13-31)32(25-45-38(41)28(5)6)23-34(30-16-14-29(15-17-30)11-10-19-39)36(33)43-21-22-44-37(40)27(3)4/h14-17,23,31,39H,1,3,5,7-13,18-22,24-25H2,2,4,6H3.
What are the key properties of 2-[3-cyclohexyl-6-[4-(3-hydroxypropyl)phenyl]-2-[2-(2-methylprop-2-enoxy)ethyl]-4-(2-methylprop-2-enoyloxymethyl)phenoxy]ethyl 2-methylprop-2-enoate?
2-[3-cyclohexyl-6-[4-(3-hydroxypropyl)phenyl]-2-[2-(2-methylprop-2-enoxy)ethyl]-4-(2-methylprop-2-enoyloxymethyl)phenoxy]ethyl 2-methylprop-2-enoate has a molecular weight of 618.81 g/mol, XLogP of 7.58, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyclohexyl-6-[4-(3-hydroxypropyl)phenyl]-2-[2-(2-methylprop-2-enoxy)ethyl]-4-(2-methylprop-2-enoyloxymethyl)phenoxy]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 134198145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).