[4-[3-[4-[4-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethyl]cyclohexyl]cyclohexyl]-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2,2-dimethylpropanoate

C39H50O7 — CID 146668872

IUPAC[4-[3-[4-[4-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethyl]cyclohexyl]cyclohexyl]-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2,2-dimethylpropanoate
SMILESC=C(C)C(=O)Oc1ccc(-c2ccc(OC(=O)C(C)(C)C)cc2)cc1C1CCC(C2CCC(CCOC(=O)C(=C)CO)CC2)CC1
InChIInChI=1S/C39H50O7/c1-25(2)36(41)46-35-20-17-32(30-15-18-33(19-16-30)45-38(43)39(4,5)6)23-34(35)31-13-11-29(12-14-31)28-9-7-27(8-10-28)21-22-44-37(42)26(3)24-40/h15-20,23,27-29,31,40H,1,3,7-14,21-22,24H2,2,4-6H3
InChIKeyYTTHQZUDJQAFFX-UHFFFAOYSA-N
MW630.82 g/mol
LogP8.35
Rot. Bonds11

About [4-[3-[4-[4-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethyl]cyclohexyl]cyclohexyl]-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2,2-dimethylpropanoate

[4-[3-[4-[4-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethyl]cyclohexyl]cyclohexyl]-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2,2-dimethylpropanoate (PubChem CID 146668872) has the molecular formula C39H50O7 and a molecular weight of 630.82 g/mol. Its IUPAC name is [4-[3-[4-[4-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethyl]cyclohexyl]cyclohexyl]-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[3-[4-[4-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethyl]cyclohexyl]cyclohexyl]-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2,2-dimethylpropanoate
PubChem CID146668872
Molecular FormulaC39H50O7
Molecular Weight630.82 g/mol
Exact Mass630.36
IUPAC Name[4-[3-[4-[4-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethyl]cyclohexyl]cyclohexyl]-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2,2-dimethylpropanoate
SMILESC=C(C)C(=O)Oc1ccc(-c2ccc(OC(=O)C(C)(C)C)cc2)cc1C1CCC(C2CCC(CCOC(=O)C(=C)CO)CC2)CC1
InChIInChI=1S/C39H50O7/c1-25(2)36(41)46-35-20-17-32(30-15-18-33(19-16-30)45-38(43)39(4,5)6)23-34(35)31-13-11-29(12-14-31)28-9-7-27(8-10-28)21-22-44-37(42)26(3)24-40/h15-20,23,27-29,31,40H,1,3,7-14,21-22,24H2,2,4-6H3
InChIKeyYTTHQZUDJQAFFX-UHFFFAOYSA-N
XLogP8.35
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.82
LogP ≤ 58.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-[3-[4-[4-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethyl]cyclohexyl]cyclohexyl]-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2,2-dimethylpropanoate with MolForge

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Related Compounds

[4-[3-(2-methylprop-2-enoyloxy)-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2,2-dimethylpropanoate
CID 135266625
1-O-[2-[4-[4-(3-hydroxy-2-methylpropanoyl)oxyphenyl]-2-[4-[4-(2-methylprop-2-enoyloxy)cyclohexyl]cyclohexyl]phenoxy]ethyl] 6-O-[2-[4-[4-[2-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-5-[4-(3-methoxy-2-methylpropanoyl)oxyphenyl]phenyl]cyclohexyl]cyclohexyl]ethyl] (2E,4Z)-2,5-bis(methoxymethyl)hexa-2,4-dienedioate
CID 146668035
2-[4-[2-[4-[2-[2-(methoxymethyl)prop-2-enoyloxy]ethyl]cyclohexyl]-4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
CID 146668933
[4-[4-[2-(methoxymethyl)prop-2-enoyloxy]-3-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate
CID 146668668
[4-[3-ethyl-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2,2-dimethylpropanoate
CID 174141964
2-[4-[4-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-3-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]phenoxy]ethyl 2-(methoxymethyl)prop-2-enoate
CID 146668957
2-[4-[4-(2-methylprop-2-enoyloxy)phenyl]-2-[4-(4-prop-2-enoyloxycyclohexyl)cyclohexyl]phenoxy]ethyl 2-(methoxymethyl)prop-2-enoate
CID 146668879
[2-[4-[4-[2-(hydroxymethyl)prop-2-enoyloxy]cyclohexyl]cyclohexyl]-4-[4-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]phenyl] 3-methoxy-2-methylpropanoate
CID 146668869
2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]ethyl 2,2-dimethylpropanoate
CID 126565398
[4-[3-methoxy-4-[2-[4-(2-methylprop-2-enoyloxy)phenoxy]ethoxy]phenyl]phenyl] 2,2-dimethylpropanoate
CID 138636794
[4-(4-prop-2-enoyloxyphenyl)-2-[4-(4-propylcyclohexyl)phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate
CID 146668025
[2-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2,2-dimethylpropanoate
CID 123859722

Frequently Asked Questions

What is the IUPAC name of [4-[3-[4-[4-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethyl]cyclohexyl]cyclohexyl]-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2,2-dimethylpropanoate?
The IUPAC name of [4-[3-[4-[4-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethyl]cyclohexyl]cyclohexyl]-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2,2-dimethylpropanoate (CID 146668872) is [4-[3-[4-[4-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethyl]cyclohexyl]cyclohexyl]-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[3-[4-[4-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethyl]cyclohexyl]cyclohexyl]-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-[3-[4-[4-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethyl]cyclohexyl]cyclohexyl]-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2,2-dimethylpropanoate is C=C(C)C(=O)Oc1ccc(-c2ccc(OC(=O)C(C)(C)C)cc2)cc1C1CCC(C2CCC(CCOC(=O)C(=C)CO)CC2)CC1.
What is the InChIKey of [4-[3-[4-[4-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethyl]cyclohexyl]cyclohexyl]-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2,2-dimethylpropanoate?
The InChIKey is YTTHQZUDJQAFFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H50O7/c1-25(2)36(41)46-35-20-17-32(30-15-18-33(19-16-30)45-38(43)39(4,5)6)23-34(35)31-13-11-29(12-14-31)28-9-7-27(8-10-28)21-22-44-37(42)26(3)24-40/h15-20,23,27-29,31,40H,1,3,7-14,21-22,24H2,2,4-6H3.
What are the key properties of [4-[3-[4-[4-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethyl]cyclohexyl]cyclohexyl]-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2,2-dimethylpropanoate?
[4-[3-[4-[4-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethyl]cyclohexyl]cyclohexyl]-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2,2-dimethylpropanoate has a molecular weight of 630.82 g/mol, XLogP of 8.35, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[4-[4-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethyl]cyclohexyl]cyclohexyl]-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 146668872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).