CID 59312516

C19H22O4 — CID 59312516

IUPAC—
SMILESc1ccc2c(c1)CC1(C2)OOC2(OO1)C1CC3CC(C1)CC2C3
InChIInChI=1S/C19H22O4/c1-2-4-15-11-18(10-14(15)3-1)20-22-19(23-21-18)16-6-12-5-13(8-16)9-17(19)7-12/h1-4,12-13,16-17H,5-11H2
InChIKeyUTJXVNRSDKNRTR-UHFFFAOYSA-N
MW314.38 g/mol
LogP3.54
Rot. Bonds

About CID 59312516

CID 59312516 (PubChem CID 59312516) has the molecular formula C19H22O4 and a molecular weight of 314.38 g/mol.

Molecular Properties

Compound NameCID 59312516
PubChem CID59312516
Molecular FormulaC19H22O4
Molecular Weight314.38 g/mol
Exact Mass314.15
IUPAC Name—
SMILESc1ccc2c(c1)CC1(C2)OOC2(OO1)C1CC3CC(C1)CC2C3
InChIInChI=1S/C19H22O4/c1-2-4-15-11-18(10-14(15)3-1)20-22-19(23-21-18)16-6-12-5-13(8-16)9-17(19)7-12/h1-4,12-13,16-17H,5-11H2
InChIKeyUTJXVNRSDKNRTR-UHFFFAOYSA-N
XLogP3.54
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 59312516?
The IUPAC name of CID 59312516 (CID 59312516) is not available.
What is the SMILES notation for CID 59312516?
The canonical SMILES for CID 59312516 is c1ccc2c(c1)CC1(C2)OOC2(OO1)C1CC3CC(C1)CC2C3.
What is the InChIKey of CID 59312516?
The InChIKey is UTJXVNRSDKNRTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O4/c1-2-4-15-11-18(10-14(15)3-1)20-22-19(23-21-18)16-6-12-5-13(8-16)9-17(19)7-12/h1-4,12-13,16-17H,5-11H2.
What are the key properties of CID 59312516?
CID 59312516 has a molecular weight of 314.38 g/mol, XLogP of 3.54, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59312516 is sourced from PubChem (CID 59312516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).