[4-[3-[2-(4-pentylcyclohexyl)ethyl]-4-prop-2-enoyloxyphenyl]phenyl] 2-(methoxymethyl)prop-2-enoate

C33H42O5 — CID 146669112

IUPAC[4-[3-[2-(4-pentylcyclohexyl)ethyl]-4-prop-2-enoyloxyphenyl]phenyl] 2-(methoxymethyl)prop-2-enoate
SMILESC=CC(=O)Oc1ccc(-c2ccc(OC(=O)C(=C)COC)cc2)cc1CCC1CCC(CCCCC)CC1
InChIInChI=1S/C33H42O5/c1-5-7-8-9-25-10-12-26(13-11-25)14-15-29-22-28(18-21-31(29)38-32(34)6-2)27-16-19-30(20-17-27)37-33(35)24(3)23-36-4/h6,16-22,25-26H,2-3,5,7-15,23H2,1,4H3
InChIKeyLSHHUFUNSNBERG-UHFFFAOYSA-N
MW518.69 g/mol
LogP7.87
Rot. Bonds14

About [4-[3-[2-(4-pentylcyclohexyl)ethyl]-4-prop-2-enoyloxyphenyl]phenyl] 2-(methoxymethyl)prop-2-enoate

[4-[3-[2-(4-pentylcyclohexyl)ethyl]-4-prop-2-enoyloxyphenyl]phenyl] 2-(methoxymethyl)prop-2-enoate (PubChem CID 146669112) has the molecular formula C33H42O5 and a molecular weight of 518.69 g/mol. Its IUPAC name is [4-[3-[2-(4-pentylcyclohexyl)ethyl]-4-prop-2-enoyloxyphenyl]phenyl] 2-(methoxymethyl)prop-2-enoate.

Molecular Properties

Compound Name[4-[3-[2-(4-pentylcyclohexyl)ethyl]-4-prop-2-enoyloxyphenyl]phenyl] 2-(methoxymethyl)prop-2-enoate
PubChem CID146669112
Molecular FormulaC33H42O5
Molecular Weight518.69 g/mol
Exact Mass518.30
IUPAC Name[4-[3-[2-(4-pentylcyclohexyl)ethyl]-4-prop-2-enoyloxyphenyl]phenyl] 2-(methoxymethyl)prop-2-enoate
SMILESC=CC(=O)Oc1ccc(-c2ccc(OC(=O)C(=C)COC)cc2)cc1CCC1CCC(CCCCC)CC1
InChIInChI=1S/C33H42O5/c1-5-7-8-9-25-10-12-26(13-11-25)14-15-29-22-28(18-21-31(29)38-32(34)6-2)27-16-19-30(20-17-27)37-33(35)24(3)23-36-4/h6,16-22,25-26H,2-3,5,7-15,23H2,1,4H3
InChIKeyLSHHUFUNSNBERG-UHFFFAOYSA-N
XLogP7.87
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.69
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]-2-[2-(4-pentylcyclohexyl)ethyl]phenyl] 2-(hydroxymethyl)prop-2-enoate
CID 146667924
[4-[4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]-3-prop-2-enoyloxyphenyl]phenyl] 2-(methoxymethyl)prop-2-enoate
CID 155139427
[2-[2-(hydroxymethyl)prop-2-enoyloxy]-5-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenyl] 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate
CID 146667990
[4-[4-[2-(methoxymethyl)prop-2-enoyloxy]-3-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate
CID 146668668
[4-(4-propylcyclohexyl)cyclohexyl] 2-[2-(methoxymethyl)prop-2-enoyloxy]-5-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]benzoate
CID 146668874
[4-[4-[4-[2-[2-(methoxymethyl)prop-2-enoyloxy]ethoxy]-2-(4-pentylcyclohexyl)phenyl]phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate
CID 146668165
[4-[3-[(E)-3-(4-butylcyclohexyl)prop-2-enoyl]oxy-4-[2-(hydroxymethyl)prop-2-enoyloxy]phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate
CID 146667925
[4-[4-(2-methylprop-2-enoyloxy)-3-[4-(4-propylcyclohexyl)phenyl]phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate
CID 146668096
[4-[4-(2-methylprop-2-enoyloxy)phenyl]-2-(4-pentylcyclohex-3-en-1-yl)phenyl] 2-(methoxymethyl)prop-2-enoate
CID 146668717
[4-(4-prop-2-enoyloxyphenyl)-2-[4-(4-propylcyclohexyl)phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate
CID 146668025
[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl] prop-2-enoate
CID 142707546
[4-[4-(2-methylprop-2-enoyloxy)-3-octadecylphenyl]phenyl] 2-methylprop-2-enoate
CID 154596484

Frequently Asked Questions

What is the IUPAC name of [4-[3-[2-(4-pentylcyclohexyl)ethyl]-4-prop-2-enoyloxyphenyl]phenyl] 2-(methoxymethyl)prop-2-enoate?
The IUPAC name of [4-[3-[2-(4-pentylcyclohexyl)ethyl]-4-prop-2-enoyloxyphenyl]phenyl] 2-(methoxymethyl)prop-2-enoate (CID 146669112) is [4-[3-[2-(4-pentylcyclohexyl)ethyl]-4-prop-2-enoyloxyphenyl]phenyl] 2-(methoxymethyl)prop-2-enoate.
What is the SMILES notation for [4-[3-[2-(4-pentylcyclohexyl)ethyl]-4-prop-2-enoyloxyphenyl]phenyl] 2-(methoxymethyl)prop-2-enoate?
The canonical SMILES for [4-[3-[2-(4-pentylcyclohexyl)ethyl]-4-prop-2-enoyloxyphenyl]phenyl] 2-(methoxymethyl)prop-2-enoate is C=CC(=O)Oc1ccc(-c2ccc(OC(=O)C(=C)COC)cc2)cc1CCC1CCC(CCCCC)CC1.
What is the InChIKey of [4-[3-[2-(4-pentylcyclohexyl)ethyl]-4-prop-2-enoyloxyphenyl]phenyl] 2-(methoxymethyl)prop-2-enoate?
The InChIKey is LSHHUFUNSNBERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42O5/c1-5-7-8-9-25-10-12-26(13-11-25)14-15-29-22-28(18-21-31(29)38-32(34)6-2)27-16-19-30(20-17-27)37-33(35)24(3)23-36-4/h6,16-22,25-26H,2-3,5,7-15,23H2,1,4H3.
What are the key properties of [4-[3-[2-(4-pentylcyclohexyl)ethyl]-4-prop-2-enoyloxyphenyl]phenyl] 2-(methoxymethyl)prop-2-enoate?
[4-[3-[2-(4-pentylcyclohexyl)ethyl]-4-prop-2-enoyloxyphenyl]phenyl] 2-(methoxymethyl)prop-2-enoate has a molecular weight of 518.69 g/mol, XLogP of 7.87, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[2-(4-pentylcyclohexyl)ethyl]-4-prop-2-enoyloxyphenyl]phenyl] 2-(methoxymethyl)prop-2-enoate is sourced from PubChem (CID 146669112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).