3,9-bis[2,5-dioxo-3,4-di(propan-2-yloxy)cyclopent-3-en-1-yl]undecane-2,4,8,10-tetrone

C33H44O12 — CID 101105451

IUPAC3,9-bis[2,5-dioxo-3,4-di(propan-2-yloxy)cyclopent-3-en-1-yl]undecane-2,4,8,10-tetrone
SMILESCC(=O)C(C(=O)CCCC(=O)C(C(C)=O)C1C(=O)C(OC(C)C)=C(OC(C)C)C1=O)C1C(=O)C(OC(C)C)=C(OC(C)C)C1=O
InChIInChI=1S/C33H44O12/c1-14(2)42-30-26(38)24(27(39)31(30)43-15(3)4)22(18(9)34)20(36)12-11-13-21(37)23(19(10)35)25-28(40)32(44-16(5)6)33(29(25)41)45-17(7)8/h14-17,22-25H,11-13H2,1-10H3
InChIKeyFPLPWCWCOCEXMA-UHFFFAOYSA-N
MW632.70 g/mol
LogP3.36
Rot. Bonds18

About 3,9-bis[2,5-dioxo-3,4-di(propan-2-yloxy)cyclopent-3-en-1-yl]undecane-2,4,8,10-tetrone

3,9-bis[2,5-dioxo-3,4-di(propan-2-yloxy)cyclopent-3-en-1-yl]undecane-2,4,8,10-tetrone (PubChem CID 101105451) has the molecular formula C33H44O12 and a molecular weight of 632.70 g/mol. Its IUPAC name is 3,9-bis[2,5-dioxo-3,4-di(propan-2-yloxy)cyclopent-3-en-1-yl]undecane-2,4,8,10-tetrone.

Molecular Properties

Compound Name3,9-bis[2,5-dioxo-3,4-di(propan-2-yloxy)cyclopent-3-en-1-yl]undecane-2,4,8,10-tetrone
PubChem CID101105451
Molecular FormulaC33H44O12
Molecular Weight632.70 g/mol
Exact Mass632.28
IUPAC Name3,9-bis[2,5-dioxo-3,4-di(propan-2-yloxy)cyclopent-3-en-1-yl]undecane-2,4,8,10-tetrone
SMILESCC(=O)C(C(=O)CCCC(=O)C(C(C)=O)C1C(=O)C(OC(C)C)=C(OC(C)C)C1=O)C1C(=O)C(OC(C)C)=C(OC(C)C)C1=O
InChIInChI=1S/C33H44O12/c1-14(2)42-30-26(38)24(27(39)31(30)43-15(3)4)22(18(9)34)20(36)12-11-13-21(37)23(19(10)35)25-28(40)32(44-16(5)6)33(29(25)41)45-17(7)8/h14-17,22-25H,11-13H2,1-10H3
InChIKeyFPLPWCWCOCEXMA-UHFFFAOYSA-N
XLogP3.36
TPSA173.48 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.70
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,9-bis[2,5-dioxo-3,4-di(propan-2-yloxy)cyclopent-3-en-1-yl]undecane-2,4,8,10-tetrone?
The IUPAC name of 3,9-bis[2,5-dioxo-3,4-di(propan-2-yloxy)cyclopent-3-en-1-yl]undecane-2,4,8,10-tetrone (CID 101105451) is 3,9-bis[2,5-dioxo-3,4-di(propan-2-yloxy)cyclopent-3-en-1-yl]undecane-2,4,8,10-tetrone.
What is the SMILES notation for 3,9-bis[2,5-dioxo-3,4-di(propan-2-yloxy)cyclopent-3-en-1-yl]undecane-2,4,8,10-tetrone?
The canonical SMILES for 3,9-bis[2,5-dioxo-3,4-di(propan-2-yloxy)cyclopent-3-en-1-yl]undecane-2,4,8,10-tetrone is CC(=O)C(C(=O)CCCC(=O)C(C(C)=O)C1C(=O)C(OC(C)C)=C(OC(C)C)C1=O)C1C(=O)C(OC(C)C)=C(OC(C)C)C1=O.
What is the InChIKey of 3,9-bis[2,5-dioxo-3,4-di(propan-2-yloxy)cyclopent-3-en-1-yl]undecane-2,4,8,10-tetrone?
The InChIKey is FPLPWCWCOCEXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44O12/c1-14(2)42-30-26(38)24(27(39)31(30)43-15(3)4)22(18(9)34)20(36)12-11-13-21(37)23(19(10)35)25-28(40)32(44-16(5)6)33(29(25)41)45-17(7)8/h14-17,22-25H,11-13H2,1-10H3.
What are the key properties of 3,9-bis[2,5-dioxo-3,4-di(propan-2-yloxy)cyclopent-3-en-1-yl]undecane-2,4,8,10-tetrone?
3,9-bis[2,5-dioxo-3,4-di(propan-2-yloxy)cyclopent-3-en-1-yl]undecane-2,4,8,10-tetrone has a molecular weight of 632.70 g/mol, XLogP of 3.36, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-bis[2,5-dioxo-3,4-di(propan-2-yloxy)cyclopent-3-en-1-yl]undecane-2,4,8,10-tetrone is sourced from PubChem (CID 101105451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).