6-[4-[7-(2-methoxy-4-methylphenoxy)-3,6-dimethylhept-1-en-2-yl]oxyphenoxy]hexyl prop-2-enoate

C32H44O6 — CID 142301477

IUPAC6-[4-[7-(2-methoxy-4-methylphenoxy)-3,6-dimethylhept-1-en-2-yl]oxyphenoxy]hexyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCOc1ccc(OC(=C)C(C)CCC(C)COc2ccc(C)cc2OC)cc1
InChIInChI=1S/C32H44O6/c1-7-32(33)36-21-11-9-8-10-20-35-28-15-17-29(18-16-28)38-27(5)26(4)14-12-25(3)23-37-30-19-13-24(2)22-31(30)34-6/h7,13,15-19,22,25-26H,1,5,8-12,14,20-21,23H2,2-4,6H3
InChIKeyOMIDLFJDRVMRIJ-UHFFFAOYSA-N
MW524.70 g/mol
LogP7.70
Rot. Bonds19

About 6-[4-[7-(2-methoxy-4-methylphenoxy)-3,6-dimethylhept-1-en-2-yl]oxyphenoxy]hexyl prop-2-enoate

6-[4-[7-(2-methoxy-4-methylphenoxy)-3,6-dimethylhept-1-en-2-yl]oxyphenoxy]hexyl prop-2-enoate (PubChem CID 142301477) has the molecular formula C32H44O6 and a molecular weight of 524.70 g/mol. Its IUPAC name is 6-[4-[7-(2-methoxy-4-methylphenoxy)-3,6-dimethylhept-1-en-2-yl]oxyphenoxy]hexyl prop-2-enoate.

Molecular Properties

Compound Name6-[4-[7-(2-methoxy-4-methylphenoxy)-3,6-dimethylhept-1-en-2-yl]oxyphenoxy]hexyl prop-2-enoate
PubChem CID142301477
Molecular FormulaC32H44O6
Molecular Weight524.70 g/mol
Exact Mass524.31
IUPAC Name6-[4-[7-(2-methoxy-4-methylphenoxy)-3,6-dimethylhept-1-en-2-yl]oxyphenoxy]hexyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCOc1ccc(OC(=C)C(C)CCC(C)COc2ccc(C)cc2OC)cc1
InChIInChI=1S/C32H44O6/c1-7-32(33)36-21-11-9-8-10-20-35-28-15-17-29(18-16-28)38-27(5)26(4)14-12-25(3)23-37-30-19-13-24(2)22-31(30)34-6/h7,13,15-19,22,25-26H,1,5,8-12,14,20-21,23H2,2-4,6H3
InChIKeyOMIDLFJDRVMRIJ-UHFFFAOYSA-N
XLogP7.70
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.70
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-[4-[3-methoxy-4-[2-(2-methylpropoxy)ethoxy]phenyl]phenoxy]hexyl prop-2-enoate
CID 138636641
ethane;[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
CID 144596343
[4-[4-[3-[3-methoxy-4-(6-prop-2-enoyloxyhexoxy)phenyl]propoxy]phenyl]phenyl] 2-methylprop-2-enoate
CID 118579779
[4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)phenoxy]carbonylphenyl]phenyl] 3-methoxy-4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 59090125
(2-fluoro-4-methylphenyl) 4-(5-prop-2-enoyloxypentoxy)benzoate;methyl 4-(5-prop-2-enoyloxypentoxy)benzoate
CID 160994368
(4-methylphenyl) 7-prop-2-enoyloxyheptanoate
CID 21049752
(4-methylphenyl) 4-(4-prop-2-enoyloxybutoxy)benzoate;methyl 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 158691914
4-O-[3-methoxy-4-[4-[4-(3-prop-2-enoyloxypropoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(3-prop-2-enoyloxypropoxy)phenyl] cyclohexane-1,4-dicarboxylate
CID 142301433
[4-(2-methylbutanoyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;1,4-xylene
CID 144664616
[4-[4-[3-[2,2-bis[3-[4-[4-[3-methoxy-4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]carbonylphenoxy]propoxymethyl]butoxy]propoxy]benzoyl]oxyphenyl] 3-methoxy-4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 101221725
(4-nonylphenyl) 3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
CID 90265971
(4-octylphenyl) 3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
CID 90266004

Frequently Asked Questions

What is the IUPAC name of 6-[4-[7-(2-methoxy-4-methylphenoxy)-3,6-dimethylhept-1-en-2-yl]oxyphenoxy]hexyl prop-2-enoate?
The IUPAC name of 6-[4-[7-(2-methoxy-4-methylphenoxy)-3,6-dimethylhept-1-en-2-yl]oxyphenoxy]hexyl prop-2-enoate (CID 142301477) is 6-[4-[7-(2-methoxy-4-methylphenoxy)-3,6-dimethylhept-1-en-2-yl]oxyphenoxy]hexyl prop-2-enoate.
What is the SMILES notation for 6-[4-[7-(2-methoxy-4-methylphenoxy)-3,6-dimethylhept-1-en-2-yl]oxyphenoxy]hexyl prop-2-enoate?
The canonical SMILES for 6-[4-[7-(2-methoxy-4-methylphenoxy)-3,6-dimethylhept-1-en-2-yl]oxyphenoxy]hexyl prop-2-enoate is C=CC(=O)OCCCCCCOc1ccc(OC(=C)C(C)CCC(C)COc2ccc(C)cc2OC)cc1.
What is the InChIKey of 6-[4-[7-(2-methoxy-4-methylphenoxy)-3,6-dimethylhept-1-en-2-yl]oxyphenoxy]hexyl prop-2-enoate?
The InChIKey is OMIDLFJDRVMRIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44O6/c1-7-32(33)36-21-11-9-8-10-20-35-28-15-17-29(18-16-28)38-27(5)26(4)14-12-25(3)23-37-30-19-13-24(2)22-31(30)34-6/h7,13,15-19,22,25-26H,1,5,8-12,14,20-21,23H2,2-4,6H3.
What are the key properties of 6-[4-[7-(2-methoxy-4-methylphenoxy)-3,6-dimethylhept-1-en-2-yl]oxyphenoxy]hexyl prop-2-enoate?
6-[4-[7-(2-methoxy-4-methylphenoxy)-3,6-dimethylhept-1-en-2-yl]oxyphenoxy]hexyl prop-2-enoate has a molecular weight of 524.70 g/mol, XLogP of 7.70, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[7-(2-methoxy-4-methylphenoxy)-3,6-dimethylhept-1-en-2-yl]oxyphenoxy]hexyl prop-2-enoate is sourced from PubChem (CID 142301477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).