[3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[4-(4-pentylphenyl)cyclohex-3-en-1-yl]propyl] 2-(hydroxymethyl)prop-2-enoate

C28H38O6 — CID 134245839

IUPAC[3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[4-(4-pentylphenyl)cyclohex-3-en-1-yl]propyl] 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)OCC(COC(=O)C(=C)CO)C1CC=C(c2ccc(CCCCC)cc2)CC1
InChIInChI=1S/C28H38O6/c1-4-5-6-7-22-8-10-23(11-9-22)24-12-14-25(15-13-24)26(18-33-27(31)20(2)16-29)19-34-28(32)21(3)17-30/h8-12,25-26,29-30H,2-7,13-19H2,1H3
InChIKeyZPIUETGOHZEEQU-UHFFFAOYSA-N
MW470.61 g/mol
LogP4.40
Rot. Bonds14

About [3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[4-(4-pentylphenyl)cyclohex-3-en-1-yl]propyl] 2-(hydroxymethyl)prop-2-enoate

[3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[4-(4-pentylphenyl)cyclohex-3-en-1-yl]propyl] 2-(hydroxymethyl)prop-2-enoate (PubChem CID 134245839) has the molecular formula C28H38O6 and a molecular weight of 470.61 g/mol. Its IUPAC name is [3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[4-(4-pentylphenyl)cyclohex-3-en-1-yl]propyl] 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

Compound Name[3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[4-(4-pentylphenyl)cyclohex-3-en-1-yl]propyl] 2-(hydroxymethyl)prop-2-enoate
PubChem CID134245839
Molecular FormulaC28H38O6
Molecular Weight470.61 g/mol
Exact Mass470.27
IUPAC Name[3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[4-(4-pentylphenyl)cyclohex-3-en-1-yl]propyl] 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)OCC(COC(=O)C(=C)CO)C1CC=C(c2ccc(CCCCC)cc2)CC1
InChIInChI=1S/C28H38O6/c1-4-5-6-7-22-8-10-23(11-9-22)24-12-14-25(15-13-24)26(18-33-27(31)20(2)16-29)19-34-28(32)21(3)17-30/h8-12,25-26,29-30H,2-7,13-19H2,1H3
InChIKeyZPIUETGOHZEEQU-UHFFFAOYSA-N
XLogP4.40
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.61
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

[3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[4-[4-[4-(4-pentylphenyl)cyclohex-3-en-1-yl]cyclohexyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134245641
[2-(methoxymethyl)-3-[4-[4-(4-pentylphenyl)phenyl]cyclohex-3-en-1-yl]oxypropyl] 2-(hydroxymethyl)prop-2-enoate
CID 142282177
[3-hydroxy-2-[4-[4-[4-(4-pentylphenyl)phenyl]cyclohex-3-en-1-yl]cyclohexyl]propyl] 2-methylprop-2-enoate
CID 134246720
[5-hydroxy-3-[4-[4-(6-pentylnaphthalen-2-yl)phenyl]cyclohex-3-en-1-yl]pentyl] 2-methylprop-2-enoate
CID 134246369
[3-methoxy-2-[4-[2-[4-[4-(4-pentylphenyl)cyclohexyl]phenyl]ethyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 138529431
[3-(2-methylprop-2-enoyloxy)-2-[4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134246665
[3-hydroxy-2-[4-[(Z)-2-(4-pentylphenoxy)ethenoxy]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 145412043
[4-hydroxy-2-[4-[4-[4-(4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]butyl] 2-methylidenepentanoate
CID 134244694
[2-[4-[4-[2-ethyl-4-(2-ethyl-4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]-3-hydroxypropyl] 2-(hydroxymethyl)prop-2-enoate
CID 145411566
[2-[4-[4-[4-[2-(3-ethyl-4-pentylphenyl)ethyl]phenyl]cyclohexyl]cyclohexyl]-3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134245651
[3-[2-(methoxymethyl)prop-2-enoyloxy]-2-[4-[4-(4-pentylphenyl)phenyl]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 138710884
[3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[4-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134244596

Frequently Asked Questions

What is the IUPAC name of [3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[4-(4-pentylphenyl)cyclohex-3-en-1-yl]propyl] 2-(hydroxymethyl)prop-2-enoate?
The IUPAC name of [3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[4-(4-pentylphenyl)cyclohex-3-en-1-yl]propyl] 2-(hydroxymethyl)prop-2-enoate (CID 134245839) is [3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[4-(4-pentylphenyl)cyclohex-3-en-1-yl]propyl] 2-(hydroxymethyl)prop-2-enoate.
What is the SMILES notation for [3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[4-(4-pentylphenyl)cyclohex-3-en-1-yl]propyl] 2-(hydroxymethyl)prop-2-enoate?
The canonical SMILES for [3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[4-(4-pentylphenyl)cyclohex-3-en-1-yl]propyl] 2-(hydroxymethyl)prop-2-enoate is C=C(CO)C(=O)OCC(COC(=O)C(=C)CO)C1CC=C(c2ccc(CCCCC)cc2)CC1.
What is the InChIKey of [3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[4-(4-pentylphenyl)cyclohex-3-en-1-yl]propyl] 2-(hydroxymethyl)prop-2-enoate?
The InChIKey is ZPIUETGOHZEEQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O6/c1-4-5-6-7-22-8-10-23(11-9-22)24-12-14-25(15-13-24)26(18-33-27(31)20(2)16-29)19-34-28(32)21(3)17-30/h8-12,25-26,29-30H,2-7,13-19H2,1H3.
What are the key properties of [3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[4-(4-pentylphenyl)cyclohex-3-en-1-yl]propyl] 2-(hydroxymethyl)prop-2-enoate?
[3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[4-(4-pentylphenyl)cyclohex-3-en-1-yl]propyl] 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 470.61 g/mol, XLogP of 4.40, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[4-(4-pentylphenyl)cyclohex-3-en-1-yl]propyl] 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 134245839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).