CID 58904307

C10H14O4 — CID 58904307

IUPAC—
SMILESC=CCOCCOC1=[O+][CH-]OC(C)=C1
InChIInChI=1S/C10H14O4/c1-3-4-11-5-6-12-10-7-9(2)13-8-14-10/h3,7-8H,1,4-6H2,2H3
InChIKeyBKAIWSHYJCFMQF-UHFFFAOYSA-N
MW198.22 g/mol
LogP1.32
Rot. Bonds5

About CID 58904307

CID 58904307 (PubChem CID 58904307) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol.

Molecular Properties

Compound NameCID 58904307
PubChem CID58904307
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name—
SMILESC=CCOCCOC1=[O+][CH-]OC(C)=C1
InChIInChI=1S/C10H14O4/c1-3-4-11-5-6-12-10-7-9(2)13-8-14-10/h3,7-8H,1,4-6H2,2H3
InChIKeyBKAIWSHYJCFMQF-UHFFFAOYSA-N
XLogP1.32
TPSA38.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 58904307?
The IUPAC name of CID 58904307 (CID 58904307) is not available.
What is the SMILES notation for CID 58904307?
The canonical SMILES for CID 58904307 is C=CCOCCOC1=[O+][CH-]OC(C)=C1.
What is the InChIKey of CID 58904307?
The InChIKey is BKAIWSHYJCFMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c1-3-4-11-5-6-12-10-7-9(2)13-8-14-10/h3,7-8H,1,4-6H2,2H3.
What are the key properties of CID 58904307?
CID 58904307 has a molecular weight of 198.22 g/mol, XLogP of 1.32, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58904307 is sourced from PubChem (CID 58904307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).