ethyl acetate;phenanthrene

C18H18O2 — CID 160726264

IUPACethyl acetate;phenanthrene
SMILESCCOC(C)=O.c1ccc2c(c1)ccc1ccccc12
InChIInChI=1S/C14H10.C4H8O2/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13;1-3-6-4(2)5/h1-10H;3H2,1-2H3
InChIKeyRTTHCQPLBBOJQF-UHFFFAOYSA-N
MW266.34 g/mol
LogP4.56
Rot. Bonds1

About ethyl acetate;phenanthrene

ethyl acetate;phenanthrene (PubChem CID 160726264) has the molecular formula C18H18O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is ethyl acetate;phenanthrene.

Molecular Properties

Compound Nameethyl acetate;phenanthrene
PubChem CID160726264
Molecular FormulaC18H18O2
Molecular Weight266.34 g/mol
Exact Mass266.13
IUPAC Nameethyl acetate;phenanthrene
SMILESCCOC(C)=O.c1ccc2c(c1)ccc1ccccc12
InChIInChI=1S/C14H10.C4H8O2/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13;1-3-6-4(2)5/h1-10H;3H2,1-2H3
InChIKeyRTTHCQPLBBOJQF-UHFFFAOYSA-N
XLogP4.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl acetate;phenanthrene?
The IUPAC name of ethyl acetate;phenanthrene (CID 160726264) is ethyl acetate;phenanthrene.
What is the SMILES notation for ethyl acetate;phenanthrene?
The canonical SMILES for ethyl acetate;phenanthrene is CCOC(C)=O.c1ccc2c(c1)ccc1ccccc12.
What is the InChIKey of ethyl acetate;phenanthrene?
The InChIKey is RTTHCQPLBBOJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10.C4H8O2/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13;1-3-6-4(2)5/h1-10H;3H2,1-2H3.
What are the key properties of ethyl acetate;phenanthrene?
ethyl acetate;phenanthrene has a molecular weight of 266.34 g/mol, XLogP of 4.56, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl acetate;phenanthrene is sourced from PubChem (CID 160726264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).