6-[4-[4-(4-methylphenyl)buta-1,3-diynyl]phenoxy]hexyl 2-methylprop-2-enoate

C27H28O3 — CID 118375334

IUPAC6-[4-[4-(4-methylphenyl)buta-1,3-diynyl]phenoxy]hexyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCOc1ccc(C#CC#Cc2ccc(C)cc2)cc1
InChIInChI=1S/C27H28O3/c1-22(2)27(28)30-21-9-5-4-8-20-29-26-18-16-25(17-19-26)11-7-6-10-24-14-12-23(3)13-15-24/h12-19H,1,4-5,8-9,20-21H2,2-3H3
InChIKeyGPJGNKPLGAQUNQ-UHFFFAOYSA-N
MW400.52 g/mol
LogP5.46
Rot. Bonds9

About 6-[4-[4-(4-methylphenyl)buta-1,3-diynyl]phenoxy]hexyl 2-methylprop-2-enoate

6-[4-[4-(4-methylphenyl)buta-1,3-diynyl]phenoxy]hexyl 2-methylprop-2-enoate (PubChem CID 118375334) has the molecular formula C27H28O3 and a molecular weight of 400.52 g/mol. Its IUPAC name is 6-[4-[4-(4-methylphenyl)buta-1,3-diynyl]phenoxy]hexyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name6-[4-[4-(4-methylphenyl)buta-1,3-diynyl]phenoxy]hexyl 2-methylprop-2-enoate
PubChem CID118375334
Molecular FormulaC27H28O3
Molecular Weight400.52 g/mol
Exact Mass400.20
IUPAC Name6-[4-[4-(4-methylphenyl)buta-1,3-diynyl]phenoxy]hexyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCOc1ccc(C#CC#Cc2ccc(C)cc2)cc1
InChIInChI=1S/C27H28O3/c1-22(2)27(28)30-21-9-5-4-8-20-29-26-18-16-25(17-19-26)11-7-6-10-24-14-12-23(3)13-15-24/h12-19H,1,4-5,8-9,20-21H2,2-3H3
InChIKeyGPJGNKPLGAQUNQ-UHFFFAOYSA-N
XLogP5.46
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.52
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[2-[4-[4-(2-methylprop-2-enoyloxy)butoxy]phenyl]ethynyl]phenoxy]butyl 2-methylprop-2-enoate
CID 58987347
8-(4-methylphenoxy)octyl 6-(2-methylprop-2-enoyloxy)hexanoate
CID 58019571
5-[4-[4-[5-(2-methylprop-2-enoyloxy)pentoxy]phenyl]phenoxy]pentyl 2-methylprop-2-enoate
CID 118286214
3-[4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]sulfanylphenoxy]propyl 2-methylprop-2-enoate
CID 59739169
6-[4-[5-[5-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]thiophen-2-yl]thiophen-2-yl]phenoxy]hexyl 2-methylprop-2-enoate
CID 59207320
11-[2,3,4,5,6-pentakis[2-[4-(4-dodecoxyphenyl)phenyl]ethynyl]phenoxy]undecyl 2-methylprop-2-enoate
CID 101162428
1-decoxy-4-[4-(4-methylphenyl)buta-1,3-diynyl]benzene
CID 10429384
ethane;4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoic acid
CID 145290925
benzoic acid;6-(4-phenylphenoxy)hexyl 2-methylprop-2-enoate
CID 162035072
6-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate;(4-methylphenyl) 2-methylprop-2-enoate
CID 162076203
methyl 4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoate
CID 58785408
6-[4-[(4-ethoxyphenyl)diazenyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 101054704

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-(4-methylphenyl)buta-1,3-diynyl]phenoxy]hexyl 2-methylprop-2-enoate?
The IUPAC name of 6-[4-[4-(4-methylphenyl)buta-1,3-diynyl]phenoxy]hexyl 2-methylprop-2-enoate (CID 118375334) is 6-[4-[4-(4-methylphenyl)buta-1,3-diynyl]phenoxy]hexyl 2-methylprop-2-enoate.
What is the SMILES notation for 6-[4-[4-(4-methylphenyl)buta-1,3-diynyl]phenoxy]hexyl 2-methylprop-2-enoate?
The canonical SMILES for 6-[4-[4-(4-methylphenyl)buta-1,3-diynyl]phenoxy]hexyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCCOc1ccc(C#CC#Cc2ccc(C)cc2)cc1.
What is the InChIKey of 6-[4-[4-(4-methylphenyl)buta-1,3-diynyl]phenoxy]hexyl 2-methylprop-2-enoate?
The InChIKey is GPJGNKPLGAQUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28O3/c1-22(2)27(28)30-21-9-5-4-8-20-29-26-18-16-25(17-19-26)11-7-6-10-24-14-12-23(3)13-15-24/h12-19H,1,4-5,8-9,20-21H2,2-3H3.
What are the key properties of 6-[4-[4-(4-methylphenyl)buta-1,3-diynyl]phenoxy]hexyl 2-methylprop-2-enoate?
6-[4-[4-(4-methylphenyl)buta-1,3-diynyl]phenoxy]hexyl 2-methylprop-2-enoate has a molecular weight of 400.52 g/mol, XLogP of 5.46, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-(4-methylphenyl)buta-1,3-diynyl]phenoxy]hexyl 2-methylprop-2-enoate is sourced from PubChem (CID 118375334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).