CID 58983000

C7H10O2 — CID 58983000

IUPAC—
SMILESCC1=[O+][CH-]OC(C)=C1C
InChIInChI=1S/C7H10O2/c1-5-6(2)8-4-9-7(5)3/h4H,1-3H3
InChIKeyTXACVCOLYLNUGZ-UHFFFAOYSA-N
MW126.15 g/mol
LogP1.55
Rot. Bonds

About CID 58983000

CID 58983000 (PubChem CID 58983000) has the molecular formula C7H10O2 and a molecular weight of 126.15 g/mol.

Molecular Properties

Compound NameCID 58983000
PubChem CID58983000
Molecular FormulaC7H10O2
Molecular Weight126.15 g/mol
Exact Mass126.07
IUPAC Name—
SMILESCC1=[O+][CH-]OC(C)=C1C
InChIInChI=1S/C7H10O2/c1-5-6(2)8-4-9-7(5)3/h4H,1-3H3
InChIKeyTXACVCOLYLNUGZ-UHFFFAOYSA-N
XLogP1.55
TPSA20.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.15
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 58983000?
The IUPAC name of CID 58983000 (CID 58983000) is not available.
What is the SMILES notation for CID 58983000?
The canonical SMILES for CID 58983000 is CC1=[O+][CH-]OC(C)=C1C.
What is the InChIKey of CID 58983000?
The InChIKey is TXACVCOLYLNUGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O2/c1-5-6(2)8-4-9-7(5)3/h4H,1-3H3.
What are the key properties of CID 58983000?
CID 58983000 has a molecular weight of 126.15 g/mol, XLogP of 1.55, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58983000 is sourced from PubChem (CID 58983000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).