6-[4-[4-(4-prop-2-enoyloxyhexoxy)phenyl]phenoxy]hexan-3-yl prop-2-enoate

C30H38O6 — CID 90003140

IUPAC6-[4-[4-(4-prop-2-enoyloxyhexoxy)phenyl]phenoxy]hexan-3-yl prop-2-enoate
SMILESC=CC(=O)OC(CC)CCCOc1ccc(-c2ccc(OCCCC(CC)OC(=O)C=C)cc2)cc1
InChIInChI=1S/C30H38O6/c1-5-25(35-29(31)7-3)11-9-21-33-27-17-13-23(14-18-27)24-15-19-28(20-16-24)34-22-10-12-26(6-2)36-30(32)8-4/h7-8,13-20,25-26H,3-6,9-12,21-22H2,1-2H3
InChIKeyBWTHPSTWULJQCQ-UHFFFAOYSA-N
MW494.63 g/mol
LogP6.69
Rot. Bonds17

About 6-[4-[4-(4-prop-2-enoyloxyhexoxy)phenyl]phenoxy]hexan-3-yl prop-2-enoate

6-[4-[4-(4-prop-2-enoyloxyhexoxy)phenyl]phenoxy]hexan-3-yl prop-2-enoate (PubChem CID 90003140) has the molecular formula C30H38O6 and a molecular weight of 494.63 g/mol. Its IUPAC name is 6-[4-[4-(4-prop-2-enoyloxyhexoxy)phenyl]phenoxy]hexan-3-yl prop-2-enoate.

Molecular Properties

Compound Name6-[4-[4-(4-prop-2-enoyloxyhexoxy)phenyl]phenoxy]hexan-3-yl prop-2-enoate
PubChem CID90003140
Molecular FormulaC30H38O6
Molecular Weight494.63 g/mol
Exact Mass494.27
IUPAC Name6-[4-[4-(4-prop-2-enoyloxyhexoxy)phenyl]phenoxy]hexan-3-yl prop-2-enoate
SMILESC=CC(=O)OC(CC)CCCOc1ccc(-c2ccc(OCCCC(CC)OC(=O)C=C)cc2)cc1
InChIInChI=1S/C30H38O6/c1-5-25(35-29(31)7-3)11-9-21-33-27-17-13-23(14-18-27)24-15-19-28(20-16-24)34-22-10-12-26(6-2)36-30(32)8-4/h7-8,13-20,25-26H,3-6,9-12,21-22H2,1-2H3
InChIKeyBWTHPSTWULJQCQ-UHFFFAOYSA-N
XLogP6.69
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.63
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-[4-[4-(4-prop-2-enoyloxyhexoxy)phenyl]phenoxy]hexan-3-yl prop-2-enoate with MolForge

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Related Compounds

6-(4-hydroxyphenoxy)hexan-3-yl prop-2-enoate
CID 175435044
5-(4-methylphenoxy)pentan-2-yl prop-2-enoate
CID 23527604
3-[4-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]phenoxy]propyl prop-2-enoate
CID 158971258
4-prop-2-enoyloxyhexyl benzoate
CID 175019274
[(3S)-octan-3-yl] prop-2-enoate
CID 93001261
2-[4-[4-(2-methylbutoxy)phenyl]phenoxy]ethyl prop-2-enoate
CID 20566726
[4-(4-octadecoxyphenyl)phenyl] prop-2-enoate
CID 122382243
dodecan-3-yl prop-2-enoate
CID 543279
[(3R)-nonan-3-yl] 4-(4-pentoxyphenyl)benzoate
CID 139740857
octan-3-yl prop-2-enoate;prop-2-enoic acid
CID 87087074
7-hydroxyoctan-3-yl prop-2-enoate
CID 88696843
ethanol;octan-3-yl prop-2-enoate
CID 158914224

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-(4-prop-2-enoyloxyhexoxy)phenyl]phenoxy]hexan-3-yl prop-2-enoate?
The IUPAC name of 6-[4-[4-(4-prop-2-enoyloxyhexoxy)phenyl]phenoxy]hexan-3-yl prop-2-enoate (CID 90003140) is 6-[4-[4-(4-prop-2-enoyloxyhexoxy)phenyl]phenoxy]hexan-3-yl prop-2-enoate.
What is the SMILES notation for 6-[4-[4-(4-prop-2-enoyloxyhexoxy)phenyl]phenoxy]hexan-3-yl prop-2-enoate?
The canonical SMILES for 6-[4-[4-(4-prop-2-enoyloxyhexoxy)phenyl]phenoxy]hexan-3-yl prop-2-enoate is C=CC(=O)OC(CC)CCCOc1ccc(-c2ccc(OCCCC(CC)OC(=O)C=C)cc2)cc1.
What is the InChIKey of 6-[4-[4-(4-prop-2-enoyloxyhexoxy)phenyl]phenoxy]hexan-3-yl prop-2-enoate?
The InChIKey is BWTHPSTWULJQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38O6/c1-5-25(35-29(31)7-3)11-9-21-33-27-17-13-23(14-18-27)24-15-19-28(20-16-24)34-22-10-12-26(6-2)36-30(32)8-4/h7-8,13-20,25-26H,3-6,9-12,21-22H2,1-2H3.
What are the key properties of 6-[4-[4-(4-prop-2-enoyloxyhexoxy)phenyl]phenoxy]hexan-3-yl prop-2-enoate?
6-[4-[4-(4-prop-2-enoyloxyhexoxy)phenyl]phenoxy]hexan-3-yl prop-2-enoate has a molecular weight of 494.63 g/mol, XLogP of 6.69, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-(4-prop-2-enoyloxyhexoxy)phenyl]phenoxy]hexan-3-yl prop-2-enoate is sourced from PubChem (CID 90003140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).