dipropyl 2-[4-(1,3-dioxo-1,3-dipropoxypropan-2-ylidene)cyclohexa-2,5-dien-1-ylidene]propanedioate

C24H32O8 — CID 101063941

IUPACdipropyl 2-[4-(1,3-dioxo-1,3-dipropoxypropan-2-ylidene)cyclohexa-2,5-dien-1-ylidene]propanedioate
SMILESCCCOC(=O)C(C(=O)OCCC)=c1ccc(=C(C(=O)OCCC)C(=O)OCCC)cc1
InChIInChI=1S/C24H32O8/c1-5-13-29-21(25)19(22(26)30-14-6-2)17-9-11-18(12-10-17)20(23(27)31-15-7-3)24(28)32-16-8-4/h9-12H,5-8,13-16H2,1-4H3
InChIKeyULMCOBFMUZOSCU-UHFFFAOYSA-N
MW448.51 g/mol
LogP1.80
Rot. Bonds12

About dipropyl 2-[4-(1,3-dioxo-1,3-dipropoxypropan-2-ylidene)cyclohexa-2,5-dien-1-ylidene]propanedioate

dipropyl 2-[4-(1,3-dioxo-1,3-dipropoxypropan-2-ylidene)cyclohexa-2,5-dien-1-ylidene]propanedioate (PubChem CID 101063941) has the molecular formula C24H32O8 and a molecular weight of 448.51 g/mol. Its IUPAC name is dipropyl 2-[4-(1,3-dioxo-1,3-dipropoxypropan-2-ylidene)cyclohexa-2,5-dien-1-ylidene]propanedioate.

Molecular Properties

Compound Namedipropyl 2-[4-(1,3-dioxo-1,3-dipropoxypropan-2-ylidene)cyclohexa-2,5-dien-1-ylidene]propanedioate
PubChem CID101063941
Molecular FormulaC24H32O8
Molecular Weight448.51 g/mol
Exact Mass448.21
IUPAC Namedipropyl 2-[4-(1,3-dioxo-1,3-dipropoxypropan-2-ylidene)cyclohexa-2,5-dien-1-ylidene]propanedioate
SMILESCCCOC(=O)C(C(=O)OCCC)=c1ccc(=C(C(=O)OCCC)C(=O)OCCC)cc1
InChIInChI=1S/C24H32O8/c1-5-13-29-21(25)19(22(26)30-14-6-2)17-9-11-18(12-10-17)20(23(27)31-15-7-3)24(28)32-16-8-4/h9-12H,5-8,13-16H2,1-4H3
InChIKeyULMCOBFMUZOSCU-UHFFFAOYSA-N
XLogP1.80
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[4-(1,3-diethoxy-1,3-dioxopropan-2-ylidene)cyclohexa-2,5-dien-1-ylidene]propanedioate
CID 5254678
dipropyl 2-cyclobutylidenepropanedioate
CID 134607535
propyl 2-(1,3-dithiol-2-ylidene)-3-oxobutanoate
CID 15588980
1-O-ethyl 2-O-propyl oxalate
CID 6420312
dibutyl 2-fluoren-9-ylidenepropanedioate
CID 140879625
hydrazine;2-oxo-2-propoxyacetate
CID 22449370
tetrapropyl naphthalene-1,4,5,8-tetracarboxylate
CID 21270260
dipropyl 2-[2-(4-methoxyphenyl)ethylidene]propanedioate
CID 141473731
propyl 4-bromo-2-methylbut-2-enoate
CID 173164924
propyl 2-silylprop-2-enoate
CID 173152802
azane;propyl 2-methylprop-2-enoate
CID 172812841
propyl 2-bromoprop-2-enoate
CID 71576373

Frequently Asked Questions

What is the IUPAC name of dipropyl 2-[4-(1,3-dioxo-1,3-dipropoxypropan-2-ylidene)cyclohexa-2,5-dien-1-ylidene]propanedioate?
The IUPAC name of dipropyl 2-[4-(1,3-dioxo-1,3-dipropoxypropan-2-ylidene)cyclohexa-2,5-dien-1-ylidene]propanedioate (CID 101063941) is dipropyl 2-[4-(1,3-dioxo-1,3-dipropoxypropan-2-ylidene)cyclohexa-2,5-dien-1-ylidene]propanedioate.
What is the SMILES notation for dipropyl 2-[4-(1,3-dioxo-1,3-dipropoxypropan-2-ylidene)cyclohexa-2,5-dien-1-ylidene]propanedioate?
The canonical SMILES for dipropyl 2-[4-(1,3-dioxo-1,3-dipropoxypropan-2-ylidene)cyclohexa-2,5-dien-1-ylidene]propanedioate is CCCOC(=O)C(C(=O)OCCC)=c1ccc(=C(C(=O)OCCC)C(=O)OCCC)cc1.
What is the InChIKey of dipropyl 2-[4-(1,3-dioxo-1,3-dipropoxypropan-2-ylidene)cyclohexa-2,5-dien-1-ylidene]propanedioate?
The InChIKey is ULMCOBFMUZOSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O8/c1-5-13-29-21(25)19(22(26)30-14-6-2)17-9-11-18(12-10-17)20(23(27)31-15-7-3)24(28)32-16-8-4/h9-12H,5-8,13-16H2,1-4H3.
What are the key properties of dipropyl 2-[4-(1,3-dioxo-1,3-dipropoxypropan-2-ylidene)cyclohexa-2,5-dien-1-ylidene]propanedioate?
dipropyl 2-[4-(1,3-dioxo-1,3-dipropoxypropan-2-ylidene)cyclohexa-2,5-dien-1-ylidene]propanedioate has a molecular weight of 448.51 g/mol, XLogP of 1.80, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dipropyl 2-[4-(1,3-dioxo-1,3-dipropoxypropan-2-ylidene)cyclohexa-2,5-dien-1-ylidene]propanedioate is sourced from PubChem (CID 101063941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).