CID 135018677

C18H17O2Y- — CID 135018677

IUPAC—
SMILESCCOC(=O)C1=C(c2ccccc2)C2C3C=CC([CH-]3)C12.[Y]
InChIInChI=1S/C18H17O2.Y/c1-2-20-18(19)17-14(11-6-4-3-5-7-11)15-12-8-9-13(10-12)16(15)17;/h3-10,12-13,15-16H,2H2,1H3;/q-1;
InChIKeyMVLVQPSGXOUHMW-UHFFFAOYSA-N
MW354.24 g/mol
LogP3.27
Rot. Bonds3

About CID 135018677

CID 135018677 (PubChem CID 135018677) has the molecular formula C18H17O2Y- and a molecular weight of 354.24 g/mol.

Molecular Properties

Compound NameCID 135018677
PubChem CID135018677
Molecular FormulaC18H17O2Y-
Molecular Weight354.24 g/mol
Exact Mass354.03
IUPAC Name—
SMILESCCOC(=O)C1=C(c2ccccc2)C2C3C=CC([CH-]3)C12.[Y]
InChIInChI=1S/C18H17O2.Y/c1-2-20-18(19)17-14(11-6-4-3-5-7-11)15-12-8-9-13(10-12)16(15)17;/h3-10,12-13,15-16H,2H2,1H3;/q-1;
InChIKeyMVLVQPSGXOUHMW-UHFFFAOYSA-N
XLogP3.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.24
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 135018677?
The IUPAC name of CID 135018677 (CID 135018677) is not available.
What is the SMILES notation for CID 135018677?
The canonical SMILES for CID 135018677 is CCOC(=O)C1=C(c2ccccc2)C2C3C=CC([CH-]3)C12.[Y].
What is the InChIKey of CID 135018677?
The InChIKey is MVLVQPSGXOUHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17O2.Y/c1-2-20-18(19)17-14(11-6-4-3-5-7-11)15-12-8-9-13(10-12)16(15)17;/h3-10,12-13,15-16H,2H2,1H3;/q-1;.
What are the key properties of CID 135018677?
CID 135018677 has a molecular weight of 354.24 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135018677 is sourced from PubChem (CID 135018677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).