[4-[3-[(E)-3-(4-butylcyclohexyl)prop-2-enoyl]oxy-4-[2-(hydroxymethyl)prop-2-enoyloxy]phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate

C33H38O8 — CID 146667925

IUPAC[4-[3-[(E)-3-(4-butylcyclohexyl)prop-2-enoyl]oxy-4-[2-(hydroxymethyl)prop-2-enoyloxy]phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)Oc1ccc(-c2ccc(OC(=O)C(=C)CO)c(OC(=O)/C=C/C3CCC(CCCC)CC3)c2)cc1
InChIInChI=1S/C33H38O8/c1-4-5-6-24-7-9-25(10-8-24)11-18-31(36)40-30-19-27(14-17-29(30)41-33(38)23(3)21-35)26-12-15-28(16-13-26)39-32(37)22(2)20-34/h11-19,24-25,34-35H,2-10,20-21H2,1H3/b18-11+
InChIKeyIASYCJTVUMHBQZ-WOJGMQOQSA-N
MW562.66 g/mol
LogP5.72
Rot. Bonds13

About [4-[3-[(E)-3-(4-butylcyclohexyl)prop-2-enoyl]oxy-4-[2-(hydroxymethyl)prop-2-enoyloxy]phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate

[4-[3-[(E)-3-(4-butylcyclohexyl)prop-2-enoyl]oxy-4-[2-(hydroxymethyl)prop-2-enoyloxy]phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate (PubChem CID 146667925) has the molecular formula C33H38O8 and a molecular weight of 562.66 g/mol. Its IUPAC name is [4-[3-[(E)-3-(4-butylcyclohexyl)prop-2-enoyl]oxy-4-[2-(hydroxymethyl)prop-2-enoyloxy]phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

Compound Name[4-[3-[(E)-3-(4-butylcyclohexyl)prop-2-enoyl]oxy-4-[2-(hydroxymethyl)prop-2-enoyloxy]phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate
PubChem CID146667925
Molecular FormulaC33H38O8
Molecular Weight562.66 g/mol
Exact Mass562.26
IUPAC Name[4-[3-[(E)-3-(4-butylcyclohexyl)prop-2-enoyl]oxy-4-[2-(hydroxymethyl)prop-2-enoyloxy]phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)Oc1ccc(-c2ccc(OC(=O)C(=C)CO)c(OC(=O)/C=C/C3CCC(CCCC)CC3)c2)cc1
InChIInChI=1S/C33H38O8/c1-4-5-6-24-7-9-25(10-8-24)11-18-31(36)40-30-19-27(14-17-29(30)41-33(38)23(3)21-35)26-12-15-28(16-13-26)39-32(37)22(2)20-34/h11-19,24-25,34-35H,2-10,20-21H2,1H3/b18-11+
InChIKeyIASYCJTVUMHBQZ-WOJGMQOQSA-N
XLogP5.72
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.66
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[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]phenyl]-2-[2-(4-pentylcyclohexyl)ethyl]phenyl] 2-(hydroxymethyl)prop-2-enoate
CID 146667924
[4-[3-[(E)-3-[4-(4-butylphenyl)phenyl]prop-2-enoyl]oxy-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate
CID 146667989
[4-(4-prop-2-enoyloxyphenyl)-2-[4-(4-propylcyclohexyl)phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate
CID 146668025
[4-[3-[2-(4-pentylcyclohexyl)ethyl]-4-prop-2-enoyloxyphenyl]phenyl] 2-(methoxymethyl)prop-2-enoate
CID 146669112
[3-[2-(hydroxymethyl)prop-2-enoyloxy]-5-[4-(4-pentylcyclohexyl)phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate
CID 134244900
[7-[4-(4-heptylcyclohexyl)phenyl]-4-[2-(hydroxymethyl)prop-2-enoyloxy]naphthalen-2-yl] 2-(hydroxymethyl)prop-2-enoate
CID 135164114
[4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]-2-[(E)-3-[4-(4-propylphenyl)phenyl]prop-2-enoyl]oxyphenyl] 2-(hydroxymethyl)prop-2-enoate
CID 146667987
[4-[4-[2-(methoxymethyl)prop-2-enoyloxy]-3-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate
CID 146668668
[4-[4-[4-[2-[2-(methoxymethyl)prop-2-enoyloxy]ethoxy]-2-(4-pentylcyclohexyl)phenyl]phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate
CID 146668165
[4-[4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]-3-prop-2-enoyloxyphenyl]phenyl] 2-(methoxymethyl)prop-2-enoate
CID 155139427
[4-[4-(2-methylprop-2-enoyloxy)-3-[4-(4-propylcyclohexyl)phenyl]phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate
CID 146668096

Frequently Asked Questions

What is the IUPAC name of [4-[3-[(E)-3-(4-butylcyclohexyl)prop-2-enoyl]oxy-4-[2-(hydroxymethyl)prop-2-enoyloxy]phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate?
The IUPAC name of [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) is [4-[3-[(E)-3-(4-butylcyclohexyl)prop-2-enoyl]oxy-4-[2-(hydroxymethyl)prop-2-enoyloxy]phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate.
What is the SMILES notation for [4-[3-[(E)-3-(4-butylcyclohexyl)prop-2-enoyl]oxy-4-[2-(hydroxymethyl)prop-2-enoyloxy]phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate?
The canonical SMILES for [4-[3-[(E)-3-(4-butylcyclohexyl)prop-2-enoyl]oxy-4-[2-(hydroxymethyl)prop-2-enoyloxy]phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate is C=C(CO)C(=O)Oc1ccc(-c2ccc(OC(=O)C(=C)CO)c(OC(=O)/C=C/C3CCC(CCCC)CC3)c2)cc1.
What is the InChIKey of [4-[3-[(E)-3-(4-butylcyclohexyl)prop-2-enoyl]oxy-4-[2-(hydroxymethyl)prop-2-enoyloxy]phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate?
The InChIKey is IASYCJTVUMHBQZ-WOJGMQOQSA-N. The full InChI is InChI=1S/C33H38O8/c1-4-5-6-24-7-9-25(10-8-24)11-18-31(36)40-30-19-27(14-17-29(30)41-33(38)23(3)21-35)26-12-15-28(16-13-26)39-32(37)22(2)20-34/h11-19,24-25,34-35H,2-10,20-21H2,1H3/b18-11+.
What are the key properties of [4-[3-[(E)-3-(4-butylcyclohexyl)prop-2-enoyl]oxy-4-[2-(hydroxymethyl)prop-2-enoyloxy]phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate?
[4-[3-[(E)-3-(4-butylcyclohexyl)prop-2-enoyl]oxy-4-[2-(hydroxymethyl)prop-2-enoyloxy]phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 562.66 g/mol, XLogP of 5.72, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[(E)-3-(4-butylcyclohexyl)prop-2-enoyl]oxy-4-[2-(hydroxymethyl)prop-2-enoyloxy]phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 146667925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).