2-[2-(3-hydroxypropyl)-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-5-(4-pentylcyclohexyl)phenoxy]ethyl 2-methylprop-2-enoate

C32H48O7 — CID 134193181

IUPAC2-[2-(3-hydroxypropyl)-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-5-(4-pentylcyclohexyl)phenoxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOc1cc(C2CCC(CCCCC)CC2)cc(OCCOC(=O)C(=C)C)c1CCCO
InChIInChI=1S/C32H48O7/c1-6-7-8-10-25-12-14-26(15-13-25)27-21-29(36-17-19-38-31(34)23(2)3)28(11-9-16-33)30(22-27)37-18-20-39-32(35)24(4)5/h21-22,25-26,33H,2,4,6-20H2,1,3,5H3
InChIKeyXQTSTKORSOOGDZ-UHFFFAOYSA-N
MW544.73 g/mol
LogP6.46
Rot. Bonds18

About 2-[2-(3-hydroxypropyl)-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-5-(4-pentylcyclohexyl)phenoxy]ethyl 2-methylprop-2-enoate

2-[2-(3-hydroxypropyl)-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-5-(4-pentylcyclohexyl)phenoxy]ethyl 2-methylprop-2-enoate (PubChem CID 134193181) has the molecular formula C32H48O7 and a molecular weight of 544.73 g/mol. Its IUPAC name is 2-[2-(3-hydroxypropyl)-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-5-(4-pentylcyclohexyl)phenoxy]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[2-(3-hydroxypropyl)-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-5-(4-pentylcyclohexyl)phenoxy]ethyl 2-methylprop-2-enoate
PubChem CID134193181
Molecular FormulaC32H48O7
Molecular Weight544.73 g/mol
Exact Mass544.34
IUPAC Name2-[2-(3-hydroxypropyl)-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-5-(4-pentylcyclohexyl)phenoxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOc1cc(C2CCC(CCCCC)CC2)cc(OCCOC(=O)C(=C)C)c1CCCO
InChIInChI=1S/C32H48O7/c1-6-7-8-10-25-12-14-26(15-13-25)27-21-29(36-17-19-38-31(34)23(2)3)28(11-9-16-33)30(22-27)37-18-20-39-32(35)24(4)5/h21-22,25-26,33H,2,4,6-20H2,1,3,5H3
InChIKeyXQTSTKORSOOGDZ-UHFFFAOYSA-N
XLogP6.46
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.73
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[2-(4-hydroxybutyl)-5-[2-methyl-4-(4-pentylcyclohexyl)phenyl]-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate
CID 134193629
2-[2-(2-hydroxyethoxy)-5-(4-propylcyclohexyl)phenoxy]ethyl 2-methylprop-2-enoate
CID 134193064
3-[2-(2-hydroxyethoxy)-5-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]propyl 2-methylprop-2-enoate
CID 134193424
2-[5-[2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-(3-hydroxypropyl)-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate
CID 134193849
2-[5-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-2-(2-hydroxyethoxy)phenyl]ethyl 2-methylprop-2-enoate
CID 134193415
2-[2-(3-hydroxypropyl)-5-[4-[4-(5-pentyloxan-2-yl)cyclohexyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 134193800
2-[2-(3-hydroxypropyl)-5-[4-(4-methylcyclohexyl)phenyl]-3-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylpropanoate
CID 163497687
2-[2-(2-hydroxyethyl)-5-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethyl 2-methylprop-2-enoate
CID 134193326
2-[3-(2-methoxyethoxy)-5-(4-pentylcyclohexyl)phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
CID 145275825
2-[2-[4-(3-hydroxypropyl)cyclohexyl]-5-(4-pentylcyclohexyl)phenoxy]ethyl prop-2-enoate
CID 134193678
3-[2-[5-hydroxy-4-(hydroxymethyl)pentoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]-5-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]phenyl]propyl 2-methylprop-2-enoate
CID 134526946
3-[5-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-(2-hydroxyethoxy)phenyl]propyl 2-methylprop-2-enoate
CID 134193422

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-hydroxypropyl)-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-5-(4-pentylcyclohexyl)phenoxy]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[2-(3-hydroxypropyl)-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-5-(4-pentylcyclohexyl)phenoxy]ethyl 2-methylprop-2-enoate (CID 134193181) is 2-[2-(3-hydroxypropyl)-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-5-(4-pentylcyclohexyl)phenoxy]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[2-(3-hydroxypropyl)-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-5-(4-pentylcyclohexyl)phenoxy]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[2-(3-hydroxypropyl)-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-5-(4-pentylcyclohexyl)phenoxy]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOc1cc(C2CCC(CCCCC)CC2)cc(OCCOC(=O)C(=C)C)c1CCCO.
What is the InChIKey of 2-[2-(3-hydroxypropyl)-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-5-(4-pentylcyclohexyl)phenoxy]ethyl 2-methylprop-2-enoate?
The InChIKey is XQTSTKORSOOGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48O7/c1-6-7-8-10-25-12-14-26(15-13-25)27-21-29(36-17-19-38-31(34)23(2)3)28(11-9-16-33)30(22-27)37-18-20-39-32(35)24(4)5/h21-22,25-26,33H,2,4,6-20H2,1,3,5H3.
What are the key properties of 2-[2-(3-hydroxypropyl)-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-5-(4-pentylcyclohexyl)phenoxy]ethyl 2-methylprop-2-enoate?
2-[2-(3-hydroxypropyl)-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-5-(4-pentylcyclohexyl)phenoxy]ethyl 2-methylprop-2-enoate has a molecular weight of 544.73 g/mol, XLogP of 6.46, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-hydroxypropyl)-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-5-(4-pentylcyclohexyl)phenoxy]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 134193181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).