2-[5-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-2-(2-hydroxyethoxy)phenyl]ethyl 2-methylprop-2-enoate

C33H46O4 — CID 134193415

IUPAC2-[5-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-2-(2-hydroxyethoxy)phenyl]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCc1cc(-c2ccc(C3CCC(CCCCC)CC3)cc2CC)ccc1OCCO
InChIInChI=1S/C33H46O4/c1-5-7-8-9-25-10-12-27(13-11-25)28-14-16-31(26(6-2)22-28)29-15-17-32(36-21-19-34)30(23-29)18-20-37-33(35)24(3)4/h14-17,22-23,25,27,34H,3,5-13,18-21H2,1-2,4H3
InChIKeyUZAFYMPOVJORGH-UHFFFAOYSA-N
MW506.73 g/mol
LogP7.80
Rot. Bonds14

About 2-[5-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-2-(2-hydroxyethoxy)phenyl]ethyl 2-methylprop-2-enoate

2-[5-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-2-(2-hydroxyethoxy)phenyl]ethyl 2-methylprop-2-enoate (PubChem CID 134193415) has the molecular formula C33H46O4 and a molecular weight of 506.73 g/mol. Its IUPAC name is 2-[5-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-2-(2-hydroxyethoxy)phenyl]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[5-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-2-(2-hydroxyethoxy)phenyl]ethyl 2-methylprop-2-enoate
PubChem CID134193415
Molecular FormulaC33H46O4
Molecular Weight506.73 g/mol
Exact Mass506.34
IUPAC Name2-[5-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-2-(2-hydroxyethoxy)phenyl]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCc1cc(-c2ccc(C3CCC(CCCCC)CC3)cc2CC)ccc1OCCO
InChIInChI=1S/C33H46O4/c1-5-7-8-9-25-10-12-27(13-11-25)28-14-16-31(26(6-2)22-28)29-15-17-32(36-21-19-34)30(23-29)18-20-37-33(35)24(3)4/h14-17,22-23,25,27,34H,3,5-13,18-21H2,1-2,4H3
InChIKeyUZAFYMPOVJORGH-UHFFFAOYSA-N
XLogP7.80
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.73
LogP ≤ 57.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-[5-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]phenyl]ethyl 2-methylprop-2-enoate
CID 138735535
3-[5-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-(2-hydroxyethoxy)phenyl]propyl 2-methylprop-2-enoate
CID 134193422
3-[2-(2-hydroxyethoxy)-5-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]propyl 2-methylprop-2-enoate
CID 134193424
2-[5-[2-ethyl-4-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]phenyl]ethyl 2-methylprop-2-enoate
CID 139377629
3-[5-[2-ethyl-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-2-(2-hydroxyethoxy)-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate
CID 134526949
3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate
CID 126701622
3-[5-[2-ethyl-4-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-2-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]phenyl]propyl 2-methylprop-2-enoate
CID 139377698
4-O-[2-[[4-[2-ethyl-4-(4-heptylcyclohexyl)phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(4-methoxy-4-oxobutanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl butanedioate
CID 155156729
3-[5-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-2-[4-hydroxy-3-(hydroxymethyl)butyl]phenyl]propyl 2-methylprop-2-enoate
CID 134193477
3-[2-[2,2-bis(hydroxymethyl)butoxy]-5-[4-[4-(4-butylcyclohexyl)phenyl]-2-ethylphenyl]phenyl]propyl 2-methylprop-2-enoate
CID 163298280
2-[2-[3,3-bis(hydroxymethyl)heptoxy]-5-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]ethyl 2-methylprop-2-enoate;3-[2-[3,3-bis(hydroxymethyl)heptoxy]-5-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate;3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate;3-[2-[3,3-bis(hydroxymethyl)pentoxy]-5-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate;3-[5-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]phenyl]propyl 2-methylprop-2-enoate
CID 162224625
2-[2-[3,3-bis(hydroxymethyl)heptoxy]-5-[2-ethyl-4-[4-(4-methylcyclohexyl)phenyl]phenyl]phenyl]ethyl 2-methylprop-2-enoate
CID 138719753

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-2-(2-hydroxyethoxy)phenyl]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[5-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-2-(2-hydroxyethoxy)phenyl]ethyl 2-methylprop-2-enoate (CID 134193415) is 2-[5-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-2-(2-hydroxyethoxy)phenyl]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[5-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-2-(2-hydroxyethoxy)phenyl]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[5-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-2-(2-hydroxyethoxy)phenyl]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCc1cc(-c2ccc(C3CCC(CCCCC)CC3)cc2CC)ccc1OCCO.
What is the InChIKey of 2-[5-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-2-(2-hydroxyethoxy)phenyl]ethyl 2-methylprop-2-enoate?
The InChIKey is UZAFYMPOVJORGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46O4/c1-5-7-8-9-25-10-12-27(13-11-25)28-14-16-31(26(6-2)22-28)29-15-17-32(36-21-19-34)30(23-29)18-20-37-33(35)24(3)4/h14-17,22-23,25,27,34H,3,5-13,18-21H2,1-2,4H3.
What are the key properties of 2-[5-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-2-(2-hydroxyethoxy)phenyl]ethyl 2-methylprop-2-enoate?
2-[5-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-2-(2-hydroxyethoxy)phenyl]ethyl 2-methylprop-2-enoate has a molecular weight of 506.73 g/mol, XLogP of 7.80, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-2-(2-hydroxyethoxy)phenyl]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 134193415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).