2-(2,5-dioxocyclopent-3-en-1-yl)acetaldehyde;2-(2,5-dioxopyrrol-1-yl)acetaldehyde;7-(2-methylprop-2-enoyloxy)heptyl 2-methoxy-5-(4-methoxyphenyl)benzoate

C39H43NO12 — CID 145210466

IUPAC2-(2,5-dioxocyclopent-3-en-1-yl)acetaldehyde;2-(2,5-dioxopyrrol-1-yl)acetaldehyde;7-(2-methylprop-2-enoyloxy)heptyl 2-methoxy-5-(4-methoxyphenyl)benzoate
SMILESC=C(C)C(=O)OCCCCCCCOC(=O)c1cc(-c2ccc(OC)cc2)ccc1OC.O=CCC1C(=O)C=CC1=O.O=CCN1C(=O)C=CC1=O
InChIInChI=1S/C26H32O6.C7H6O3.C6H5NO3/c1-19(2)25(27)31-16-8-6-5-7-9-17-32-26(28)23-18-21(12-15-24(23)30-4)20-10-13-22(29-3)14-11-20;8-4-3-5-6(9)1-2-7(5)10;8-4-3-7-5(9)1-2-6(7)10/h10-15,18H,1,5-9,16-17H2,2-4H3;1-2,4-5H,3H2;1-2,4H,3H2
InChIKeyYOVNVPBWRWGEQL-UHFFFAOYSA-N
MW717.77 g/mol
LogP4.61
Rot. Bonds17

About 2-(2,5-dioxocyclopent-3-en-1-yl)acetaldehyde;2-(2,5-dioxopyrrol-1-yl)acetaldehyde;7-(2-methylprop-2-enoyloxy)heptyl 2-methoxy-5-(4-methoxyphenyl)benzoate

2-(2,5-dioxocyclopent-3-en-1-yl)acetaldehyde;2-(2,5-dioxopyrrol-1-yl)acetaldehyde;7-(2-methylprop-2-enoyloxy)heptyl 2-methoxy-5-(4-methoxyphenyl)benzoate (PubChem CID 145210466) has the molecular formula C39H43NO12 and a molecular weight of 717.77 g/mol. Its IUPAC name is 2-(2,5-dioxocyclopent-3-en-1-yl)acetaldehyde;2-(2,5-dioxopyrrol-1-yl)acetaldehyde;7-(2-methylprop-2-enoyloxy)heptyl 2-methoxy-5-(4-methoxyphenyl)benzoate.

Molecular Properties

Compound Name2-(2,5-dioxocyclopent-3-en-1-yl)acetaldehyde;2-(2,5-dioxopyrrol-1-yl)acetaldehyde;7-(2-methylprop-2-enoyloxy)heptyl 2-methoxy-5-(4-methoxyphenyl)benzoate
PubChem CID145210466
Molecular FormulaC39H43NO12
Molecular Weight717.77 g/mol
Exact Mass717.28
IUPAC Name2-(2,5-dioxocyclopent-3-en-1-yl)acetaldehyde;2-(2,5-dioxopyrrol-1-yl)acetaldehyde;7-(2-methylprop-2-enoyloxy)heptyl 2-methoxy-5-(4-methoxyphenyl)benzoate
SMILESC=C(C)C(=O)OCCCCCCCOC(=O)c1cc(-c2ccc(OC)cc2)ccc1OC.O=CCC1C(=O)C=CC1=O.O=CCN1C(=O)C=CC1=O
InChIInChI=1S/C26H32O6.C7H6O3.C6H5NO3/c1-19(2)25(27)31-16-8-6-5-7-9-17-32-26(28)23-18-21(12-15-24(23)30-4)20-10-13-22(29-3)14-11-20;8-4-3-5-6(9)1-2-7(5)10;8-4-3-7-5(9)1-2-6(7)10/h10-15,18H,1,5-9,16-17H2,2-4H3;1-2,4-5H,3H2;1-2,4H,3H2
InChIKeyYOVNVPBWRWGEQL-UHFFFAOYSA-N
XLogP4.61
TPSA176.72 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.77
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[4-[4-[3-[3,4-bis(2-methylprop-2-enoyloxymethyl)phenyl]propanoyloxy]-3-fluorophenyl]phenyl]methyl 2-methylprop-2-enoate;[2-fluoro-4-[4-[(2-methylprop-2-enoylamino)methyl]phenyl]phenyl] 3-[3,4-bis[(2-methylprop-2-enoylamino)methyl]phenyl]propanoate;7-(2-methylprop-2-enoyloxy)heptyl 5-[4-[2-(2,5-dioxocyclopent-3-en-1-yl)acetyl]oxyphenyl]-2-[2-(2,5-dioxopyrrol-1-yl)acetyl]oxybenzoate
CID 160618445
1-O-heptyl 4-O-[6-[4-methoxy-2-[6-(2-methylprop-2-enoyloxy)hexoxycarbonyl]phenoxy]hexyl] butanedioate
CID 59147863
5-[4-[4-[5-(2-methylprop-2-enoyloxy)pentoxy]phenyl]phenoxy]pentyl 2-methylprop-2-enoate
CID 118286214
6-[4-[4-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxybutoxy]phenyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 170647391
6-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyhexyl 2-methylprop-2-enoate
CID 59608803
4-[4-[[4-(4-dodecoxy-3-methoxyphenyl)phenyl]diazenyl]phenoxy]butyl 2-methylprop-2-enoate
CID 102454980
6-(2-methylprop-2-enoyloxy)hexyl 4-(4-prop-2-enoxyphenyl)benzoate
CID 15451984
7-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]oxyheptyl 2-methylprop-2-enoate
CID 69118218
6-[4-[(E)-3-(4-methoxyphenoxy)-3-oxoprop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 100959401
[3-[4-(4-methoxyphenyl)phenoxy]-3-oxopropyl] 2-methylprop-2-enoate
CID 126585525
6-(2-methoxyphenoxy)hexyl 2-methylprop-2-enoate
CID 90308739
[4-[10-(2-methylprop-2-enoyloxy)decoxy]phenyl] 3-bromo-4-methoxybenzoate
CID 102272410

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dioxocyclopent-3-en-1-yl)acetaldehyde;2-(2,5-dioxopyrrol-1-yl)acetaldehyde;7-(2-methylprop-2-enoyloxy)heptyl 2-methoxy-5-(4-methoxyphenyl)benzoate?
The IUPAC name of 2-(2,5-dioxocyclopent-3-en-1-yl)acetaldehyde;2-(2,5-dioxopyrrol-1-yl)acetaldehyde;7-(2-methylprop-2-enoyloxy)heptyl 2-methoxy-5-(4-methoxyphenyl)benzoate (CID 145210466) is 2-(2,5-dioxocyclopent-3-en-1-yl)acetaldehyde;2-(2,5-dioxopyrrol-1-yl)acetaldehyde;7-(2-methylprop-2-enoyloxy)heptyl 2-methoxy-5-(4-methoxyphenyl)benzoate.
What is the SMILES notation for 2-(2,5-dioxocyclopent-3-en-1-yl)acetaldehyde;2-(2,5-dioxopyrrol-1-yl)acetaldehyde;7-(2-methylprop-2-enoyloxy)heptyl 2-methoxy-5-(4-methoxyphenyl)benzoate?
The canonical SMILES for 2-(2,5-dioxocyclopent-3-en-1-yl)acetaldehyde;2-(2,5-dioxopyrrol-1-yl)acetaldehyde;7-(2-methylprop-2-enoyloxy)heptyl 2-methoxy-5-(4-methoxyphenyl)benzoate is C=C(C)C(=O)OCCCCCCCOC(=O)c1cc(-c2ccc(OC)cc2)ccc1OC.O=CCC1C(=O)C=CC1=O.O=CCN1C(=O)C=CC1=O.
What is the InChIKey of 2-(2,5-dioxocyclopent-3-en-1-yl)acetaldehyde;2-(2,5-dioxopyrrol-1-yl)acetaldehyde;7-(2-methylprop-2-enoyloxy)heptyl 2-methoxy-5-(4-methoxyphenyl)benzoate?
The InChIKey is YOVNVPBWRWGEQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32O6.C7H6O3.C6H5NO3/c1-19(2)25(27)31-16-8-6-5-7-9-17-32-26(28)23-18-21(12-15-24(23)30-4)20-10-13-22(29-3)14-11-20;8-4-3-5-6(9)1-2-7(5)10;8-4-3-7-5(9)1-2-6(7)10/h10-15,18H,1,5-9,16-17H2,2-4H3;1-2,4-5H,3H2;1-2,4H,3H2.
What are the key properties of 2-(2,5-dioxocyclopent-3-en-1-yl)acetaldehyde;2-(2,5-dioxopyrrol-1-yl)acetaldehyde;7-(2-methylprop-2-enoyloxy)heptyl 2-methoxy-5-(4-methoxyphenyl)benzoate?
2-(2,5-dioxocyclopent-3-en-1-yl)acetaldehyde;2-(2,5-dioxopyrrol-1-yl)acetaldehyde;7-(2-methylprop-2-enoyloxy)heptyl 2-methoxy-5-(4-methoxyphenyl)benzoate has a molecular weight of 717.77 g/mol, XLogP of 4.61, 17 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dioxocyclopent-3-en-1-yl)acetaldehyde;2-(2,5-dioxopyrrol-1-yl)acetaldehyde;7-(2-methylprop-2-enoyloxy)heptyl 2-methoxy-5-(4-methoxyphenyl)benzoate is sourced from PubChem (CID 145210466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).