tetraethyl dodeca-1,11-diyne-5,5,6,6-tetracarboxylate

C24H34O8 — CID 10972404

IUPACtetraethyl dodeca-1,11-diyne-5,5,6,6-tetracarboxylate
SMILESC#CCCCC(C(=O)OCC)(C(=O)OCC)C(CCCC#C)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C24H34O8/c1-7-13-15-17-23(19(25)29-9-3,20(26)30-10-4)24(18-16-14-8-2,21(27)31-11-5)22(28)32-12-6/h1-2H,9-18H2,3-6H3
InChIKeyWTOBBVYYKJVQRM-UHFFFAOYSA-N
MW450.53 g/mol
LogP2.82
Rot. Bonds15

About tetraethyl dodeca-1,11-diyne-5,5,6,6-tetracarboxylate

tetraethyl dodeca-1,11-diyne-5,5,6,6-tetracarboxylate (PubChem CID 10972404) has the molecular formula C24H34O8 and a molecular weight of 450.53 g/mol. Its IUPAC name is tetraethyl dodeca-1,11-diyne-5,5,6,6-tetracarboxylate.

Molecular Properties

Compound Nametetraethyl dodeca-1,11-diyne-5,5,6,6-tetracarboxylate
PubChem CID10972404
Molecular FormulaC24H34O8
Molecular Weight450.53 g/mol
Exact Mass450.23
IUPAC Nametetraethyl dodeca-1,11-diyne-5,5,6,6-tetracarboxylate
SMILESC#CCCCC(C(=O)OCC)(C(=O)OCC)C(CCCC#C)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C24H34O8/c1-7-13-15-17-23(19(25)29-9-3,20(26)30-10-4)24(18-16-14-8-2,21(27)31-11-5)22(28)32-12-6/h1-2H,9-18H2,3-6H3
InChIKeyWTOBBVYYKJVQRM-UHFFFAOYSA-N
XLogP2.82
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.53
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-but-3-ynyl-2-ethylpropanedioate
CID 103972995
ethyl 2-fluoro-2-propylhex-5-ynoate
CID 175404100
ethyl 3-(but-3-ynylamino)-2,2-difluoropropanoate
CID 165462770
ethyl carbamate;pent-4-yn-1-amine
CID 159215619
diethyl 2-butyl-2-prop-2-ynylpropanedioate
CID 12020975
diethyl 2-but-3-ynyl-2-[(Z)-hex-2-enyl]propanedioate
CID 101265253
2-ethoxycarbonyl-2-phenylhex-5-ynoic acid
CID 103974572
ethyl 2-(pent-4-ynylamino)propanoate
CID 115664090
ethyl 3-[methyl(pent-4-ynyl)amino]propanoate
CID 115872974
ethyl 2-nitro-2-prop-2-ynylpent-4-ynoate
CID 125471979
diethyl 2-(hydroxymethyl)-2-[(pent-4-ynyldisulfanyl)methoxymethyl]propanedioate
CID 134468898
ethyl 2-chloro-3,3,3-trifluoro-2-prop-2-ynoxypropanoate
CID 10467013

Frequently Asked Questions

What is the IUPAC name of tetraethyl dodeca-1,11-diyne-5,5,6,6-tetracarboxylate?
The IUPAC name of tetraethyl dodeca-1,11-diyne-5,5,6,6-tetracarboxylate (CID 10972404) is tetraethyl dodeca-1,11-diyne-5,5,6,6-tetracarboxylate.
What is the SMILES notation for tetraethyl dodeca-1,11-diyne-5,5,6,6-tetracarboxylate?
The canonical SMILES for tetraethyl dodeca-1,11-diyne-5,5,6,6-tetracarboxylate is C#CCCCC(C(=O)OCC)(C(=O)OCC)C(CCCC#C)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of tetraethyl dodeca-1,11-diyne-5,5,6,6-tetracarboxylate?
The InChIKey is WTOBBVYYKJVQRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O8/c1-7-13-15-17-23(19(25)29-9-3,20(26)30-10-4)24(18-16-14-8-2,21(27)31-11-5)22(28)32-12-6/h1-2H,9-18H2,3-6H3.
What are the key properties of tetraethyl dodeca-1,11-diyne-5,5,6,6-tetracarboxylate?
tetraethyl dodeca-1,11-diyne-5,5,6,6-tetracarboxylate has a molecular weight of 450.53 g/mol, XLogP of 2.82, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetraethyl dodeca-1,11-diyne-5,5,6,6-tetracarboxylate is sourced from PubChem (CID 10972404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).