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

C37H46O3 — CID 134193830

IUPAC2-[5-(hydroxymethyl)-2-[2-methyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCc1cc(CO)ccc1-c1ccc(-c2ccc(C3CCC(CCCCC)CC3)cc2)cc1C
InChIInChI=1S/C37H46O3/c1-5-6-7-8-28-9-12-30(13-10-28)31-14-16-32(17-15-31)33-18-20-35(27(4)23-33)36-19-11-29(25-38)24-34(36)21-22-40-37(39)26(2)3/h11,14-20,23-24,28,30,38H,2,5-10,12-13,21-22,25H2,1,3-4H3
InChIKeyKDHHZEIWESKLSP-UHFFFAOYSA-N
MW538.77 g/mol
LogP9.34
Rot. Bonds12

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

2-[5-(hydroxymethyl)-2-[2-methyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]ethyl 2-methylprop-2-enoate (PubChem CID 134193830) has the molecular formula C37H46O3 and a molecular weight of 538.77 g/mol. Its IUPAC name is 2-[5-(hydroxymethyl)-2-[2-methyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[5-(hydroxymethyl)-2-[2-methyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]ethyl 2-methylprop-2-enoate
PubChem CID134193830
Molecular FormulaC37H46O3
Molecular Weight538.77 g/mol
Exact Mass538.34
IUPAC Name2-[5-(hydroxymethyl)-2-[2-methyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCc1cc(CO)ccc1-c1ccc(-c2ccc(C3CCC(CCCCC)CC3)cc2)cc1C
InChIInChI=1S/C37H46O3/c1-5-6-7-8-28-9-12-30(13-10-28)31-14-16-32(17-15-31)33-18-20-35(27(4)23-33)36-19-11-29(25-38)24-34(36)21-22-40-37(39)26(2)3/h11,14-20,23-24,28,30,38H,2,5-10,12-13,21-22,25H2,1,3-4H3
InChIKeyKDHHZEIWESKLSP-UHFFFAOYSA-N
XLogP9.34
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.77
LogP ≤ 59.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[5-(hydroxymethyl)-2-[2-methyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]ethyl 2-methylprop-2-enoate with MolForge

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Related Compounds

2-[2-(2-hydroxyethyl)-5-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethyl 2-methylprop-2-enoate
CID 134193326
2-[2-[2-(dimethylamino)ethyl]-5-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethyl 2-methylprop-2-enoate
CID 134193485
[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]methanol
CID 118150513
2-[5-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]phenyl]ethyl 2-methylprop-2-enoate
CID 138735535
2-[5-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-2-(2-hydroxyethoxy)phenyl]ethyl 2-methylprop-2-enoate
CID 134193415
2-[2-[2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]phenyl]-5-(2-hydroxyethyl)phenyl]ethyl 2-methylprop-2-enoate
CID 145121894
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
3-[2-(hydroxymethyl)-5-[2-methyl-4-[4-(4-methylcyclohexyl)phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate
CID 145122923
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
3-[5-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]-3-(3-hydroxypropyl)phenyl]propyl 2-methylprop-2-enoate
CID 155300549
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-[4-(4-butylcyclohexyl)-2-ethylphenyl]-2-methyl-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate
CID 135139286

Frequently Asked Questions

What is the IUPAC name of 2-[5-(hydroxymethyl)-2-[2-methyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[5-(hydroxymethyl)-2-[2-methyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]ethyl 2-methylprop-2-enoate (CID 134193830) is 2-[5-(hydroxymethyl)-2-[2-methyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[5-(hydroxymethyl)-2-[2-methyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[5-(hydroxymethyl)-2-[2-methyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCc1cc(CO)ccc1-c1ccc(-c2ccc(C3CCC(CCCCC)CC3)cc2)cc1C.
What is the InChIKey of 2-[5-(hydroxymethyl)-2-[2-methyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]ethyl 2-methylprop-2-enoate?
The InChIKey is KDHHZEIWESKLSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46O3/c1-5-6-7-8-28-9-12-30(13-10-28)31-14-16-32(17-15-31)33-18-20-35(27(4)23-33)36-19-11-29(25-38)24-34(36)21-22-40-37(39)26(2)3/h11,14-20,23-24,28,30,38H,2,5-10,12-13,21-22,25H2,1,3-4H3.
What are the key properties of 2-[5-(hydroxymethyl)-2-[2-methyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]ethyl 2-methylprop-2-enoate?
2-[5-(hydroxymethyl)-2-[2-methyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]ethyl 2-methylprop-2-enoate has a molecular weight of 538.77 g/mol, XLogP of 9.34, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(hydroxymethyl)-2-[2-methyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 134193830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).