[2-[2-(methoxymethyl)prop-2-enoyloxymethyl]-3-[4-(4-pentylphenyl)cyclohexyl]oxypropyl] 2-(hydroxymethyl)prop-2-enoate

C30H44O7 — CID 138711016

IUPAC[2-[2-(methoxymethyl)prop-2-enoyloxymethyl]-3-[4-(4-pentylphenyl)cyclohexyl]oxypropyl] 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)OCC(COC(=O)C(=C)COC)COC1CCC(c2ccc(CCCCC)cc2)CC1
InChIInChI=1S/C30H44O7/c1-5-6-7-8-24-9-11-26(12-10-24)27-13-15-28(16-14-27)35-19-25(20-36-29(32)22(2)17-31)21-37-30(33)23(3)18-34-4/h9-12,25,27-28,31H,2-3,5-8,13-21H2,1,4H3
InChIKeyFJFJVJVAVSFCDM-UHFFFAOYSA-N
MW516.68 g/mol
LogP4.92
Rot. Bonds17

About [2-[2-(methoxymethyl)prop-2-enoyloxymethyl]-3-[4-(4-pentylphenyl)cyclohexyl]oxypropyl] 2-(hydroxymethyl)prop-2-enoate

[2-[2-(methoxymethyl)prop-2-enoyloxymethyl]-3-[4-(4-pentylphenyl)cyclohexyl]oxypropyl] 2-(hydroxymethyl)prop-2-enoate (PubChem CID 138711016) has the molecular formula C30H44O7 and a molecular weight of 516.68 g/mol. Its IUPAC name is [2-[2-(methoxymethyl)prop-2-enoyloxymethyl]-3-[4-(4-pentylphenyl)cyclohexyl]oxypropyl] 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[2-(methoxymethyl)prop-2-enoyloxymethyl]-3-[4-(4-pentylphenyl)cyclohexyl]oxypropyl] 2-(hydroxymethyl)prop-2-enoate
PubChem CID138711016
Molecular FormulaC30H44O7
Molecular Weight516.68 g/mol
Exact Mass516.31
IUPAC Name[2-[2-(methoxymethyl)prop-2-enoyloxymethyl]-3-[4-(4-pentylphenyl)cyclohexyl]oxypropyl] 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)OCC(COC(=O)C(=C)COC)COC1CCC(c2ccc(CCCCC)cc2)CC1
InChIInChI=1S/C30H44O7/c1-5-6-7-8-24-9-11-26(12-10-24)27-13-15-28(16-14-27)35-19-25(20-36-29(32)22(2)17-31)21-37-30(33)23(3)18-34-4/h9-12,25,27-28,31H,2-3,5-8,13-21H2,1,4H3
InChIKeyFJFJVJVAVSFCDM-UHFFFAOYSA-N
XLogP4.92
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.68
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

[2-[2-(methoxymethyl)prop-2-enoyloxymethyl]-4-[4-[4-(4-octylcyclohexyl)cyclohexyl]phenyl]butyl] 2-(hydroxymethyl)prop-2-enoate
CID 138711135
[3-[2-(methoxymethyl)prop-2-enoyloxy]-2-[4-[2-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]ethyl]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 155029900
[2-(methoxymethyl)-3-[4-[4-(4-pentylphenyl)phenyl]cyclohex-3-en-1-yl]oxypropyl] 2-(hydroxymethyl)prop-2-enoate
CID 142282177
[3-methoxy-2-[4-[2-[4-[4-(4-pentylphenyl)cyclohexyl]phenyl]ethyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 138529431
2-(hydroxymethyl)prop-2-enal;[2-(methoxymethyl)-4-[4-[4-[2-(4-pentylphenyl)ethyl]phenyl]cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate
CID 145411779
[4-[3-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[2-(methoxymethyl)prop-2-enoyloxymethyl]butyl] 2-(hydroxymethyl)prop-2-enoate
CID 138711122
[3-[2-(methoxymethyl)prop-2-enoyloxy]-2-[4-[4-(4-pentylphenyl)phenyl]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 138710884
[2-(methoxymethyl)-2-[4-(4-pentylphenyl)cyclohexyl]hexyl] 2-(hydroxymethyl)prop-2-enoate
CID 145411512
[3-[2-(methoxymethyl)prop-2-enoyloxy]-2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 138711126
[2-(hydroxymethyl)-4-[4-[4-(4-pentylphenyl)phenyl]cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate;2-(hydroxymethyl)prop-2-enal
CID 145411726
[2-[[3-ethyl-4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134246668
[4-[4-[4-[2-(methoxymethyl)prop-2-enoyloxy]-2-(4-pentylphenyl)phenyl]phenyl]cyclohexyl] 2-(methoxymethyl)prop-2-enoate
CID 146668883

Frequently Asked Questions

What is the IUPAC name of [2-[2-(methoxymethyl)prop-2-enoyloxymethyl]-3-[4-(4-pentylphenyl)cyclohexyl]oxypropyl] 2-(hydroxymethyl)prop-2-enoate?
The IUPAC name of [2-[2-(methoxymethyl)prop-2-enoyloxymethyl]-3-[4-(4-pentylphenyl)cyclohexyl]oxypropyl] 2-(hydroxymethyl)prop-2-enoate (CID 138711016) is [2-[2-(methoxymethyl)prop-2-enoyloxymethyl]-3-[4-(4-pentylphenyl)cyclohexyl]oxypropyl] 2-(hydroxymethyl)prop-2-enoate.
What is the SMILES notation for [2-[2-(methoxymethyl)prop-2-enoyloxymethyl]-3-[4-(4-pentylphenyl)cyclohexyl]oxypropyl] 2-(hydroxymethyl)prop-2-enoate?
The canonical SMILES for [2-[2-(methoxymethyl)prop-2-enoyloxymethyl]-3-[4-(4-pentylphenyl)cyclohexyl]oxypropyl] 2-(hydroxymethyl)prop-2-enoate is C=C(CO)C(=O)OCC(COC(=O)C(=C)COC)COC1CCC(c2ccc(CCCCC)cc2)CC1.
What is the InChIKey of [2-[2-(methoxymethyl)prop-2-enoyloxymethyl]-3-[4-(4-pentylphenyl)cyclohexyl]oxypropyl] 2-(hydroxymethyl)prop-2-enoate?
The InChIKey is FJFJVJVAVSFCDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44O7/c1-5-6-7-8-24-9-11-26(12-10-24)27-13-15-28(16-14-27)35-19-25(20-36-29(32)22(2)17-31)21-37-30(33)23(3)18-34-4/h9-12,25,27-28,31H,2-3,5-8,13-21H2,1,4H3.
What are the key properties of [2-[2-(methoxymethyl)prop-2-enoyloxymethyl]-3-[4-(4-pentylphenyl)cyclohexyl]oxypropyl] 2-(hydroxymethyl)prop-2-enoate?
[2-[2-(methoxymethyl)prop-2-enoyloxymethyl]-3-[4-(4-pentylphenyl)cyclohexyl]oxypropyl] 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 516.68 g/mol, XLogP of 4.92, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(methoxymethyl)prop-2-enoyloxymethyl]-3-[4-(4-pentylphenyl)cyclohexyl]oxypropyl] 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 138711016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).