[3-methoxy-2-[4-[2-(4-pentylphenoxy)ethoxy]cyclohexyl]propyl] 2-methylprop-2-enoate

C27H42O5 — CID 142281764

IUPAC[3-methoxy-2-[4-[2-(4-pentylphenoxy)ethoxy]cyclohexyl]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/h9-10,13-14,23-24,26H,2,5-8,11-12,15-20H2,1,3-4H3
InChIKeyZDGWWVCLVDQUPV-UHFFFAOYSA-N
MW446.63 g/mol
LogP5.76
Rot. Bonds15

About [3-methoxy-2-[4-[2-(4-pentylphenoxy)ethoxy]cyclohexyl]propyl] 2-methylprop-2-enoate

[3-methoxy-2-[4-[2-(4-pentylphenoxy)ethoxy]cyclohexyl]propyl] 2-methylprop-2-enoate (PubChem CID 142281764) has the molecular formula C27H42O5 and a molecular weight of 446.63 g/mol. Its IUPAC name is [3-methoxy-2-[4-[2-(4-pentylphenoxy)ethoxy]cyclohexyl]propyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-methoxy-2-[4-[2-(4-pentylphenoxy)ethoxy]cyclohexyl]propyl] 2-methylprop-2-enoate
PubChem CID142281764
Molecular FormulaC27H42O5
Molecular Weight446.63 g/mol
Exact Mass446.30
IUPAC Name[3-methoxy-2-[4-[2-(4-pentylphenoxy)ethoxy]cyclohexyl]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/h9-10,13-14,23-24,26H,2,5-8,11-12,15-20H2,1,3-4H3
InChIKeyZDGWWVCLVDQUPV-UHFFFAOYSA-N
XLogP5.76
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 ≤ 55.76
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-pentylcyclohexyl)oxyethoxy]phenyl]propyl] 2-methylprop-2-enoate
CID 138529617
[3-(4-hexylphenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate
CID 139601199
2-[2-[2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 100958381
[2-(4-formylcyclohexyl)-3-hydroxypropyl] 2-methylprop-2-enoate;1-methoxy-4-pentylbenzene
CID 142281577
2-(hydroxymethyl)prop-2-enal;[3-methoxy-2-[4-[2-(4-pentylphenoxy)ethoxy]phenyl]propyl] 2-methylprop-2-enoate
CID 145411822
[3-methoxy-2-[4-[2-[4-[4-(4-pentylphenyl)cyclohexyl]phenyl]ethyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 138529431
[3-hydroxy-2-[4-[(Z)-2-(4-pentylphenoxy)ethenoxy]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 145412043
[4-(2-methylprop-2-enoyloxy)-3-[4-[4-[4-(4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]butyl] 2-(aminomethyl)prop-2-enoate
CID 134246376
[2-[[(2R,6S)-6-[[[1-(2-methylprop-2-enoyloxy)-3-(4-nonylphenoxy)propan-2-yl]oxycarbonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]methylcarbamoyloxy]-3-(4-nonylphenoxy)propyl] 2-methylprop-2-enoate
CID 146341792
[3-hydroxy-2-[4-[4-[4-(4-pentylphenyl)phenyl]cyclohex-3-en-1-yl]cyclohexyl]propyl] 2-methylprop-2-enoate
CID 134246720
5-[4-[(E)-2-(4-butylphenyl)ethenyl]phenoxy]pentyl 2-methylprop-2-enoate
CID 102431261
[4-(2-butoxyethoxy)phenyl]methyl 2-methylprop-2-enoate
CID 70189318

Frequently Asked Questions

What is the IUPAC name of [3-methoxy-2-[4-[2-(4-pentylphenoxy)ethoxy]cyclohexyl]propyl] 2-methylprop-2-enoate?
The IUPAC name of [3-methoxy-2-[4-[2-(4-pentylphenoxy)ethoxy]cyclohexyl]propyl] 2-methylprop-2-enoate (CID 142281764) is [3-methoxy-2-[4-[2-(4-pentylphenoxy)ethoxy]cyclohexyl]propyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-methoxy-2-[4-[2-(4-pentylphenoxy)ethoxy]cyclohexyl]propyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-methoxy-2-[4-[2-(4-pentylphenoxy)ethoxy]cyclohexyl]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-pentylphenoxy)ethoxy]cyclohexyl]propyl] 2-methylprop-2-enoate?
The InChIKey is ZDGWWVCLVDQUPV-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/h9-10,13-14,23-24,26H,2,5-8,11-12,15-20H2,1,3-4H3.
What are the key properties of [3-methoxy-2-[4-[2-(4-pentylphenoxy)ethoxy]cyclohexyl]propyl] 2-methylprop-2-enoate?
[3-methoxy-2-[4-[2-(4-pentylphenoxy)ethoxy]cyclohexyl]propyl] 2-methylprop-2-enoate has a molecular weight of 446.63 g/mol, XLogP of 5.76, 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-pentylphenoxy)ethoxy]cyclohexyl]propyl] 2-methylprop-2-enoate is sourced from PubChem (CID 142281764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).