CID 126590544

C28H36O7 — CID 126590544

IUPAC—
SMILESCCC1(C)CC(C)(C)C2(CCCC2C2C(=O)OC(=O)C2C)C(=O)C12CC1CC2C2C(=O)OC(=O)C12
InChIInChI=1S/C28H36O7/c1-6-26(5)12-25(3,4)27(9-7-8-15(27)17-13(2)20(29)34-21(17)30)24(33)28(26)11-14-10-16(28)19-18(14)22(31)35-23(19)32/h13-19H,6-12H2,1-5H3
InChIKeyBTDOXGWSUNRKLF-UHFFFAOYSA-N
MW484.59 g/mol
LogP3.87
Rot. Bonds2

About CID 126590544

CID 126590544 (PubChem CID 126590544) has the molecular formula C28H36O7 and a molecular weight of 484.59 g/mol.

Molecular Properties

Compound NameCID 126590544
PubChem CID126590544
Molecular FormulaC28H36O7
Molecular Weight484.59 g/mol
Exact Mass484.25
IUPAC Name—
SMILESCCC1(C)CC(C)(C)C2(CCCC2C2C(=O)OC(=O)C2C)C(=O)C12CC1CC2C2C(=O)OC(=O)C12
InChIInChI=1S/C28H36O7/c1-6-26(5)12-25(3,4)27(9-7-8-15(27)17-13(2)20(29)34-21(17)30)24(33)28(26)11-14-10-16(28)19-18(14)22(31)35-23(19)32/h13-19H,6-12H2,1-5H3
InChIKeyBTDOXGWSUNRKLF-UHFFFAOYSA-N
XLogP3.87
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.59
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 CID 126590544?
The IUPAC name of CID 126590544 (CID 126590544) is not available.
What is the SMILES notation for CID 126590544?
The canonical SMILES for CID 126590544 is CCC1(C)CC(C)(C)C2(CCCC2C2C(=O)OC(=O)C2C)C(=O)C12CC1CC2C2C(=O)OC(=O)C12.
What is the InChIKey of CID 126590544?
The InChIKey is BTDOXGWSUNRKLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36O7/c1-6-26(5)12-25(3,4)27(9-7-8-15(27)17-13(2)20(29)34-21(17)30)24(33)28(26)11-14-10-16(28)19-18(14)22(31)35-23(19)32/h13-19H,6-12H2,1-5H3.
What are the key properties of CID 126590544?
CID 126590544 has a molecular weight of 484.59 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 126590544 is sourced from PubChem (CID 126590544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).