ethane;naphthalen-1-yl 2-methylprop-2-enoate

C16H18O2 — CID 91365419

IUPACethane;naphthalen-1-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1cccc2ccccc12.CC
InChIInChI=1S/C14H12O2.C2H6/c1-10(2)14(15)16-13-9-5-7-11-6-3-4-8-12(11)13;1-2/h3-9H,1H2,2H3;1-2H3
InChIKeyPMISJJLSENHKOR-UHFFFAOYSA-N
MW242.32 g/mol
LogP4.35
Rot. Bonds2

About ethane;naphthalen-1-yl 2-methylprop-2-enoate

ethane;naphthalen-1-yl 2-methylprop-2-enoate (PubChem CID 91365419) has the molecular formula C16H18O2 and a molecular weight of 242.32 g/mol. Its IUPAC name is ethane;naphthalen-1-yl 2-methylprop-2-enoate.

Molecular Properties

Compound Nameethane;naphthalen-1-yl 2-methylprop-2-enoate
PubChem CID91365419
Molecular FormulaC16H18O2
Molecular Weight242.32 g/mol
Exact Mass242.13
IUPAC Nameethane;naphthalen-1-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1cccc2ccccc12.CC
InChIInChI=1S/C14H12O2.C2H6/c1-10(2)14(15)16-13-9-5-7-11-6-3-4-8-12(11)13;1-2/h3-9H,1H2,2H3;1-2H3
InChIKeyPMISJJLSENHKOR-UHFFFAOYSA-N
XLogP4.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;naphthalen-1-yl 2-methylprop-2-enoate?
The IUPAC name of ethane;naphthalen-1-yl 2-methylprop-2-enoate (CID 91365419) is ethane;naphthalen-1-yl 2-methylprop-2-enoate.
What is the SMILES notation for ethane;naphthalen-1-yl 2-methylprop-2-enoate?
The canonical SMILES for ethane;naphthalen-1-yl 2-methylprop-2-enoate is C=C(C)C(=O)Oc1cccc2ccccc12.CC.
What is the InChIKey of ethane;naphthalen-1-yl 2-methylprop-2-enoate?
The InChIKey is PMISJJLSENHKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O2.C2H6/c1-10(2)14(15)16-13-9-5-7-11-6-3-4-8-12(11)13;1-2/h3-9H,1H2,2H3;1-2H3.
What are the key properties of ethane;naphthalen-1-yl 2-methylprop-2-enoate?
ethane;naphthalen-1-yl 2-methylprop-2-enoate has a molecular weight of 242.32 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;naphthalen-1-yl 2-methylprop-2-enoate is sourced from PubChem (CID 91365419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).