phenyl 1,4-bis(6-prop-2-enoyloxyhexoxy)cyclohexa-2,4-diene-1-carboxylate

C31H40O8 — CID 142638277

IUPACphenyl 1,4-bis(6-prop-2-enoyloxyhexoxy)cyclohexa-2,4-diene-1-carboxylate
SMILESC=CC(=O)OCCCCCCOC1=CCC(OCCCCCCOC(=O)C=C)(C(=O)Oc2ccccc2)C=C1
InChIInChI=1S/C31H40O8/c1-3-28(32)36-23-13-6-5-12-22-35-26-18-20-31(21-19-26,30(34)39-27-16-10-9-11-17-27)38-25-15-8-7-14-24-37-29(33)4-2/h3-4,9-11,16-20H,1-2,5-8,12-15,21-25H2
InChIKeyYYEATOPZOPQEML-UHFFFAOYSA-N
MW540.65 g/mol
LogP5.79
Rot. Bonds20

About phenyl 1,4-bis(6-prop-2-enoyloxyhexoxy)cyclohexa-2,4-diene-1-carboxylate

phenyl 1,4-bis(6-prop-2-enoyloxyhexoxy)cyclohexa-2,4-diene-1-carboxylate (PubChem CID 142638277) has the molecular formula C31H40O8 and a molecular weight of 540.65 g/mol. Its IUPAC name is phenyl 1,4-bis(6-prop-2-enoyloxyhexoxy)cyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Namephenyl 1,4-bis(6-prop-2-enoyloxyhexoxy)cyclohexa-2,4-diene-1-carboxylate
PubChem CID142638277
Molecular FormulaC31H40O8
Molecular Weight540.65 g/mol
Exact Mass540.27
IUPAC Namephenyl 1,4-bis(6-prop-2-enoyloxyhexoxy)cyclohexa-2,4-diene-1-carboxylate
SMILESC=CC(=O)OCCCCCCOC1=CCC(OCCCCCCOC(=O)C=C)(C(=O)Oc2ccccc2)C=C1
InChIInChI=1S/C31H40O8/c1-3-28(32)36-23-13-6-5-12-22-35-26-18-20-31(21-19-26,30(34)39-27-16-10-9-11-17-27)38-25-15-8-7-14-24-37-29(33)4-2/h3-4,9-11,16-20H,1-2,5-8,12-15,21-25H2
InChIKeyYYEATOPZOPQEML-UHFFFAOYSA-N
XLogP5.79
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.65
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

butan-2-yl 4-[4-phenyl-1-(12-prop-2-enoyloxydodecoxy)cyclohexa-2,4-diene-1-carbonyl]oxybenzoate
CID 70376437
2-[4-(12-prop-2-enoyloxydodecoxy)phenoxy]carbonylbenzoic acid
CID 67719817
dec-9-enyl phenyl carbonate
CID 90888843
3-(10-prop-2-enoyloxydecoxy)benzoic acid
CID 101392903
[4-(8-prop-2-enoyloxyoctoxy)phenoxy]carbonyl benzoate
CID 140974626
8-(4-benzoylperoxycarbonylphenoxy)octyl prop-2-enoate
CID 150942028
11-naphthalen-2-yloxyundecyl prop-2-enoate
CID 164916140
6-naphthalen-2-yloxyhexyl prop-2-enoate
CID 22598602
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 10165717
bis(25-prop-2-enoyloxypentacosyl) benzene-1,2-dicarboxylate
CID 101299992
bis(37-prop-2-enoyloxyheptatriacontyl) benzene-1,2-dicarboxylate
CID 101300004
7-(2-phenylpyrimidin-5-yl)oxyheptyl prop-2-enoate
CID 140977152

Frequently Asked Questions

What is the IUPAC name of phenyl 1,4-bis(6-prop-2-enoyloxyhexoxy)cyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of phenyl 1,4-bis(6-prop-2-enoyloxyhexoxy)cyclohexa-2,4-diene-1-carboxylate (CID 142638277) is phenyl 1,4-bis(6-prop-2-enoyloxyhexoxy)cyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for phenyl 1,4-bis(6-prop-2-enoyloxyhexoxy)cyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for phenyl 1,4-bis(6-prop-2-enoyloxyhexoxy)cyclohexa-2,4-diene-1-carboxylate is C=CC(=O)OCCCCCCOC1=CCC(OCCCCCCOC(=O)C=C)(C(=O)Oc2ccccc2)C=C1.
What is the InChIKey of phenyl 1,4-bis(6-prop-2-enoyloxyhexoxy)cyclohexa-2,4-diene-1-carboxylate?
The InChIKey is YYEATOPZOPQEML-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40O8/c1-3-28(32)36-23-13-6-5-12-22-35-26-18-20-31(21-19-26,30(34)39-27-16-10-9-11-17-27)38-25-15-8-7-14-24-37-29(33)4-2/h3-4,9-11,16-20H,1-2,5-8,12-15,21-25H2.
What are the key properties of phenyl 1,4-bis(6-prop-2-enoyloxyhexoxy)cyclohexa-2,4-diene-1-carboxylate?
phenyl 1,4-bis(6-prop-2-enoyloxyhexoxy)cyclohexa-2,4-diene-1-carboxylate has a molecular weight of 540.65 g/mol, XLogP of 5.79, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 1,4-bis(6-prop-2-enoyloxyhexoxy)cyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 142638277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).