anthracen-1-ylmethyl formate

C16H12O2 — CID 54364674

IUPACanthracen-1-ylmethyl formate
SMILESO=COCc1cccc2cc3ccccc3cc12
InChIInChI=1S/C16H12O2/c17-11-18-10-15-7-3-6-14-8-12-4-1-2-5-13(12)9-16(14)15/h1-9,11H,10H2
InChIKeyURIOGOIYYAJNCV-UHFFFAOYSA-N
MW236.27 g/mol
LogP3.67
Rot. Bonds3

About anthracen-1-ylmethyl formate

anthracen-1-ylmethyl formate (PubChem CID 54364674) has the molecular formula C16H12O2 and a molecular weight of 236.27 g/mol. Its IUPAC name is anthracen-1-ylmethyl formate.

Molecular Properties

Compound Nameanthracen-1-ylmethyl formate
PubChem CID54364674
Molecular FormulaC16H12O2
Molecular Weight236.27 g/mol
Exact Mass236.08
IUPAC Nameanthracen-1-ylmethyl formate
SMILESO=COCc1cccc2cc3ccccc3cc12
InChIInChI=1S/C16H12O2/c17-11-18-10-15-7-3-6-14-8-12-4-1-2-5-13(12)9-16(14)15/h1-9,11H,10H2
InChIKeyURIOGOIYYAJNCV-UHFFFAOYSA-N
XLogP3.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of anthracen-1-ylmethyl formate?
The IUPAC name of anthracen-1-ylmethyl formate (CID 54364674) is anthracen-1-ylmethyl formate.
What is the SMILES notation for anthracen-1-ylmethyl formate?
The canonical SMILES for anthracen-1-ylmethyl formate is O=COCc1cccc2cc3ccccc3cc12.
What is the InChIKey of anthracen-1-ylmethyl formate?
The InChIKey is URIOGOIYYAJNCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O2/c17-11-18-10-15-7-3-6-14-8-12-4-1-2-5-13(12)9-16(14)15/h1-9,11H,10H2.
What are the key properties of anthracen-1-ylmethyl formate?
anthracen-1-ylmethyl formate has a molecular weight of 236.27 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for anthracen-1-ylmethyl formate is sourced from PubChem (CID 54364674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).