6-O-naphthalen-2-yl 1-O-propyl hexanedioate

C19H22O4 — CID 91718705

IUPAC6-O-naphthalen-2-yl 1-O-propyl hexanedioate
SMILESCCCOC(=O)CCCCC(=O)Oc1ccc2ccccc2c1
InChIInChI=1S/C19H22O4/c1-2-13-22-18(20)9-5-6-10-19(21)23-17-12-11-15-7-3-4-8-16(15)14-17/h3-4,7-8,11-12,14H,2,5-6,9-10,13H2,1H3
InChIKeyIIRYCPJHFVZVMO-UHFFFAOYSA-N
MW314.38 g/mol
LogP4.26
Rot. Bonds8

About 6-O-naphthalen-2-yl 1-O-propyl hexanedioate

6-O-naphthalen-2-yl 1-O-propyl hexanedioate (PubChem CID 91718705) has the molecular formula C19H22O4 and a molecular weight of 314.38 g/mol. Its IUPAC name is 6-O-naphthalen-2-yl 1-O-propyl hexanedioate.

Molecular Properties

Compound Name6-O-naphthalen-2-yl 1-O-propyl hexanedioate
PubChem CID91718705
Molecular FormulaC19H22O4
Molecular Weight314.38 g/mol
Exact Mass314.15
IUPAC Name6-O-naphthalen-2-yl 1-O-propyl hexanedioate
SMILESCCCOC(=O)CCCCC(=O)Oc1ccc2ccccc2c1
InChIInChI=1S/C19H22O4/c1-2-13-22-18(20)9-5-6-10-19(21)23-17-12-11-15-7-3-4-8-16(15)14-17/h3-4,7-8,11-12,14H,2,5-6,9-10,13H2,1H3
InChIKeyIIRYCPJHFVZVMO-UHFFFAOYSA-N
XLogP4.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-O-naphthalen-2-yl 1-O-propyl hexanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-O-naphthalen-2-yl 1-O-propyl hexanedioate?
The IUPAC name of 6-O-naphthalen-2-yl 1-O-propyl hexanedioate (CID 91718705) is 6-O-naphthalen-2-yl 1-O-propyl hexanedioate.
What is the SMILES notation for 6-O-naphthalen-2-yl 1-O-propyl hexanedioate?
The canonical SMILES for 6-O-naphthalen-2-yl 1-O-propyl hexanedioate is CCCOC(=O)CCCCC(=O)Oc1ccc2ccccc2c1.
What is the InChIKey of 6-O-naphthalen-2-yl 1-O-propyl hexanedioate?
The InChIKey is IIRYCPJHFVZVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O4/c1-2-13-22-18(20)9-5-6-10-19(21)23-17-12-11-15-7-3-4-8-16(15)14-17/h3-4,7-8,11-12,14H,2,5-6,9-10,13H2,1H3.
What are the key properties of 6-O-naphthalen-2-yl 1-O-propyl hexanedioate?
6-O-naphthalen-2-yl 1-O-propyl hexanedioate has a molecular weight of 314.38 g/mol, XLogP of 4.26, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-naphthalen-2-yl 1-O-propyl hexanedioate is sourced from PubChem (CID 91718705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).