bis[4-(3-oxo-3-prop-2-enoxypropyl)phenyl] heptanedioate

C31H36O8 — CID 159802088

IUPACbis[4-(3-oxo-3-prop-2-enoxypropyl)phenyl] heptanedioate
SMILESC=CCOC(=O)CCc1ccc(OC(=O)CCCCCC(=O)Oc2ccc(CCC(=O)OCC=C)cc2)cc1
InChIInChI=1S/C31H36O8/c1-3-22-36-28(32)20-14-24-10-16-26(17-11-24)38-30(34)8-6-5-7-9-31(35)39-27-18-12-25(13-19-27)15-21-29(33)37-23-4-2/h3-4,10-13,16-19H,1-2,5-9,14-15,20-23H2
InChIKeyNBPPHBJZRHYNPY-UHFFFAOYSA-N
MW536.62 g/mol
LogP5.47
Rot. Bonds18

About bis[4-(3-oxo-3-prop-2-enoxypropyl)phenyl] heptanedioate

bis[4-(3-oxo-3-prop-2-enoxypropyl)phenyl] heptanedioate (PubChem CID 159802088) has the molecular formula C31H36O8 and a molecular weight of 536.62 g/mol. Its IUPAC name is bis[4-(3-oxo-3-prop-2-enoxypropyl)phenyl] heptanedioate.

Molecular Properties

Compound Namebis[4-(3-oxo-3-prop-2-enoxypropyl)phenyl] heptanedioate
PubChem CID159802088
Molecular FormulaC31H36O8
Molecular Weight536.62 g/mol
Exact Mass536.24
IUPAC Namebis[4-(3-oxo-3-prop-2-enoxypropyl)phenyl] heptanedioate
SMILESC=CCOC(=O)CCc1ccc(OC(=O)CCCCCC(=O)Oc2ccc(CCC(=O)OCC=C)cc2)cc1
InChIInChI=1S/C31H36O8/c1-3-22-36-28(32)20-14-24-10-16-26(17-11-24)38-30(34)8-6-5-7-9-31(35)39-27-18-12-25(13-19-27)15-21-29(33)37-23-4-2/h3-4,10-13,16-19H,1-2,5-9,14-15,20-23H2
InChIKeyNBPPHBJZRHYNPY-UHFFFAOYSA-N
XLogP5.47
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.62
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl 3-[4-(hydroxymethylcarbamoyloxy)phenyl]propanoate
CID 138627874
(4-hexadecylphenyl) dodecanoate
CID 70230954
ethyl 5-(4-prop-2-enoxyphenyl)pentanoate
CID 159399801
2-[4-[(Z)-octadec-9-enoyl]oxyphenyl]ethyl (Z)-octadec-9-enoate
CID 10218921
10-O-ethenyl 1-O-prop-2-enyl decanedioate
CID 87433585
8-oxo-8-prop-2-enoxyoctanoic acid
CID 71357331
[4-[3-(4-prop-2-enoyloxyphenyl)propanoyloxy]phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 170841969
bis(4-methoxyphenyl) octanedioate
CID 89115465
prop-2-enyl tridecanoate
CID 91752122
prop-2-enyl pentadecanoate
CID 87531612
4-[4-(2-undec-10-enoyloxyethyl)phenoxy]carbonylcyclohexane-1-carboxylic acid
CID 121288900
[4-(4-octanoyloxyphenyl)phenyl] octanoate
CID 100963923

Frequently Asked Questions

What is the IUPAC name of bis[4-(3-oxo-3-prop-2-enoxypropyl)phenyl] heptanedioate?
The IUPAC name of bis[4-(3-oxo-3-prop-2-enoxypropyl)phenyl] heptanedioate (CID 159802088) is bis[4-(3-oxo-3-prop-2-enoxypropyl)phenyl] heptanedioate.
What is the SMILES notation for bis[4-(3-oxo-3-prop-2-enoxypropyl)phenyl] heptanedioate?
The canonical SMILES for bis[4-(3-oxo-3-prop-2-enoxypropyl)phenyl] heptanedioate is C=CCOC(=O)CCc1ccc(OC(=O)CCCCCC(=O)Oc2ccc(CCC(=O)OCC=C)cc2)cc1.
What is the InChIKey of bis[4-(3-oxo-3-prop-2-enoxypropyl)phenyl] heptanedioate?
The InChIKey is NBPPHBJZRHYNPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36O8/c1-3-22-36-28(32)20-14-24-10-16-26(17-11-24)38-30(34)8-6-5-7-9-31(35)39-27-18-12-25(13-19-27)15-21-29(33)37-23-4-2/h3-4,10-13,16-19H,1-2,5-9,14-15,20-23H2.
What are the key properties of bis[4-(3-oxo-3-prop-2-enoxypropyl)phenyl] heptanedioate?
bis[4-(3-oxo-3-prop-2-enoxypropyl)phenyl] heptanedioate has a molecular weight of 536.62 g/mol, XLogP of 5.47, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(3-oxo-3-prop-2-enoxypropyl)phenyl] heptanedioate is sourced from PubChem (CID 159802088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).