[3-methoxy-2-[4-[2-(4-pentylcyclohexyl)oxyethoxy]phenyl]propyl] 2-methylprop-2-enoate

C27H42O5 — CID 138529617

IUPAC[3-methoxy-2-[4-[2-(4-pentylcyclohexyl)oxyethoxy]phenyl]propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(COC)c1ccc(OCCOC2CCC(CCCCC)CC2)cc1
InChIInChI=1S/C27H42O5/c1-5-6-7-8-22-9-13-25(14-10-22)30-17-18-31-26-15-11-23(12-16-26)24(19-29-4)20-32-27(28)21(2)3/h11-12,15-16,22,24-25H,2,5-10,13-14,17-20H2,1,3-4H3
InChIKeyCEGRJXWTPJQIMR-UHFFFAOYSA-N
MW446.63 g/mol
LogP6.07
Rot. Bonds15

About [3-methoxy-2-[4-[2-(4-pentylcyclohexyl)oxyethoxy]phenyl]propyl] 2-methylprop-2-enoate

[3-methoxy-2-[4-[2-(4-pentylcyclohexyl)oxyethoxy]phenyl]propyl] 2-methylprop-2-enoate (PubChem CID 138529617) has the molecular formula C27H42O5 and a molecular weight of 446.63 g/mol. Its IUPAC name is [3-methoxy-2-[4-[2-(4-pentylcyclohexyl)oxyethoxy]phenyl]propyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-methoxy-2-[4-[2-(4-pentylcyclohexyl)oxyethoxy]phenyl]propyl] 2-methylprop-2-enoate
PubChem CID138529617
Molecular FormulaC27H42O5
Molecular Weight446.63 g/mol
Exact Mass446.30
IUPAC Name[3-methoxy-2-[4-[2-(4-pentylcyclohexyl)oxyethoxy]phenyl]propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(COC)c1ccc(OCCOC2CCC(CCCCC)CC2)cc1
InChIInChI=1S/C27H42O5/c1-5-6-7-8-22-9-13-25(14-10-22)30-17-18-31-26-15-11-23(12-16-26)24(19-29-4)20-32-27(28)21(2)3/h11-12,15-16,22,24-25H,2,5-10,13-14,17-20H2,1,3-4H3
InChIKeyCEGRJXWTPJQIMR-UHFFFAOYSA-N
XLogP6.07
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.63
LogP ≤ 56.07
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'}

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Related Compounds

[3-methoxy-2-[4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl]propyl] 2-methylprop-2-enoate
CID 138529389
[3-methoxy-2-[4-[2-(4-pentylphenoxy)ethoxy]cyclohexyl]propyl] 2-methylprop-2-enoate
CID 142281764
[3-(2-methylprop-2-enoyloxy)-2-[4-[(Z)-2-(4-pentylcyclohexyl)oxyethenoxy]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134245052
2-(hydroxymethyl)prop-2-enal;[3-methoxy-2-[4-[2-(4-pentylphenoxy)ethoxy]phenyl]propyl] 2-methylprop-2-enoate
CID 145411822
[3-hydroxy-2-[4-(4-pentylcyclohexyl)phenyl]propyl] 2-methylprop-2-enoate
CID 134244724
[3-(2-methylprop-2-enoyloxy)-2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]propyl] 3-hydroxy-3-methyl-2-methylidenebutanoate
CID 148705700
[3-methoxy-2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]propyl] 2-(methoxymethyl)prop-2-enoate
CID 155029880
[3-(methylamino)-2-[4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl]propyl] 2-methylprop-2-enoate
CID 145412014
[2-[4-(4-heptylcyclohexyl)phenyl]-3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 138529321
6-[4-(4-pentylcyclohexyl)phenoxy]hexyl 6-(2-methylprop-2-enoyloxy)hexanoate
CID 58019591
[2-(2-methylprop-2-enoyloxymethyl)-3-[4-(4-pentylcyclohexyl)phenoxy]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 138529515
[3-(2-methylprop-2-enoyloxy)-2-[4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]propyl] 3-hydroxy-2-methylidenebutanoate
CID 148984226

Frequently Asked Questions

What is the IUPAC name of [3-methoxy-2-[4-[2-(4-pentylcyclohexyl)oxyethoxy]phenyl]propyl] 2-methylprop-2-enoate?
The IUPAC name of [3-methoxy-2-[4-[2-(4-pentylcyclohexyl)oxyethoxy]phenyl]propyl] 2-methylprop-2-enoate (CID 138529617) is [3-methoxy-2-[4-[2-(4-pentylcyclohexyl)oxyethoxy]phenyl]propyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-methoxy-2-[4-[2-(4-pentylcyclohexyl)oxyethoxy]phenyl]propyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-methoxy-2-[4-[2-(4-pentylcyclohexyl)oxyethoxy]phenyl]propyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(COC)c1ccc(OCCOC2CCC(CCCCC)CC2)cc1.
What is the InChIKey of [3-methoxy-2-[4-[2-(4-pentylcyclohexyl)oxyethoxy]phenyl]propyl] 2-methylprop-2-enoate?
The InChIKey is CEGRJXWTPJQIMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42O5/c1-5-6-7-8-22-9-13-25(14-10-22)30-17-18-31-26-15-11-23(12-16-26)24(19-29-4)20-32-27(28)21(2)3/h11-12,15-16,22,24-25H,2,5-10,13-14,17-20H2,1,3-4H3.
What are the key properties of [3-methoxy-2-[4-[2-(4-pentylcyclohexyl)oxyethoxy]phenyl]propyl] 2-methylprop-2-enoate?
[3-methoxy-2-[4-[2-(4-pentylcyclohexyl)oxyethoxy]phenyl]propyl] 2-methylprop-2-enoate has a molecular weight of 446.63 g/mol, XLogP of 6.07, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-2-[4-[2-(4-pentylcyclohexyl)oxyethoxy]phenyl]propyl] 2-methylprop-2-enoate is sourced from PubChem (CID 138529617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).