CID 175703987

C11H18BaO4 — CID 175703987

IUPAC—
SMILESCCCC(CC)C1COC(=O)CC(=O)O1.[Ba]
InChIInChI=1S/C11H18O4.Ba/c1-3-5-8(4-2)9-7-14-10(12)6-11(13)15-9;/h8-9H,3-7H2,1-2H3;
InChIKeyIHWAVABYPOCNGU-UHFFFAOYSA-N
MW351.59 g/mol
LogP1.29
Rot. Bonds4

About CID 175703987

CID 175703987 (PubChem CID 175703987) has the molecular formula C11H18BaO4 and a molecular weight of 351.59 g/mol.

Molecular Properties

Compound NameCID 175703987
PubChem CID175703987
Molecular FormulaC11H18BaO4
Molecular Weight351.59 g/mol
Exact Mass352.03
IUPAC Name—
SMILESCCCC(CC)C1COC(=O)CC(=O)O1.[Ba]
InChIInChI=1S/C11H18O4.Ba/c1-3-5-8(4-2)9-7-14-10(12)6-11(13)15-9;/h8-9H,3-7H2,1-2H3;
InChIKeyIHWAVABYPOCNGU-UHFFFAOYSA-N
XLogP1.29
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.59
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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3-hexan-3-yl-4-methyloxolane-2,5-dione
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CID 139039707
(5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-one
CID 11748091
2-pentan-3-yloxirane
CID 22563957
(3S,4S)-4-ethyl-3-propyloxolan-2-one
CID 101032694
(5S)-5-[(1S)-1-bromopropyl]oxolan-2-one
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2-ethoxy-1,3-dioxane-4,6-dione
CID 53405380

Frequently Asked Questions

What is the IUPAC name of CID 175703987?
The IUPAC name of CID 175703987 (CID 175703987) is not available.
What is the SMILES notation for CID 175703987?
The canonical SMILES for CID 175703987 is CCCC(CC)C1COC(=O)CC(=O)O1.[Ba].
What is the InChIKey of CID 175703987?
The InChIKey is IHWAVABYPOCNGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4.Ba/c1-3-5-8(4-2)9-7-14-10(12)6-11(13)15-9;/h8-9H,3-7H2,1-2H3;.
What are the key properties of CID 175703987?
CID 175703987 has a molecular weight of 351.59 g/mol, XLogP of 1.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175703987 is sourced from PubChem (CID 175703987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).