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

C18H20O4 — CID 91718704

IUPAC1-O-ethyl 6-O-naphthalen-2-yl hexanedioate
SMILESCCOC(=O)CCCCC(=O)Oc1ccc2ccccc2c1
InChIInChI=1S/C18H20O4/c1-2-21-17(19)9-5-6-10-18(20)22-16-12-11-14-7-3-4-8-15(14)13-16/h3-4,7-8,11-13H,2,5-6,9-10H2,1H3
InChIKeyJRCPVTLKEBCUPG-UHFFFAOYSA-N
MW300.35 g/mol
LogP3.87
Rot. Bonds7

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

1-O-ethyl 6-O-naphthalen-2-yl hexanedioate (PubChem CID 91718704) has the molecular formula C18H20O4 and a molecular weight of 300.35 g/mol. Its IUPAC name is 1-O-ethyl 6-O-naphthalen-2-yl hexanedioate.

Molecular Properties

Compound Name1-O-ethyl 6-O-naphthalen-2-yl hexanedioate
PubChem CID91718704
Molecular FormulaC18H20O4
Molecular Weight300.35 g/mol
Exact Mass300.14
IUPAC Name1-O-ethyl 6-O-naphthalen-2-yl hexanedioate
SMILESCCOC(=O)CCCCC(=O)Oc1ccc2ccccc2c1
InChIInChI=1S/C18H20O4/c1-2-21-17(19)9-5-6-10-18(20)22-16-12-11-14-7-3-4-8-15(14)13-16/h3-4,7-8,11-13H,2,5-6,9-10H2,1H3
InChIKeyJRCPVTLKEBCUPG-UHFFFAOYSA-N
XLogP3.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 53.87
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'}

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Related Compounds

CID 156391
CID 156391
CID 4767
CID 4767
CID 4409
CID 4409
CID 23681059
CID 23681059
CID 9884642
CID 9884642
CID 32176
CID 32176
CID 8422
CID 8422
CID 10599
CID 10599
CID 657220
CID 657220
CID 7129
CID 7129
CID 60997
CID 60997
CID 1302
CID 1302

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 6-O-naphthalen-2-yl hexanedioate?
The IUPAC name of 1-O-ethyl 6-O-naphthalen-2-yl hexanedioate (CID 91718704) is 1-O-ethyl 6-O-naphthalen-2-yl hexanedioate.
What is the SMILES notation for 1-O-ethyl 6-O-naphthalen-2-yl hexanedioate?
The canonical SMILES for 1-O-ethyl 6-O-naphthalen-2-yl hexanedioate is CCOC(=O)CCCCC(=O)Oc1ccc2ccccc2c1.
What is the InChIKey of 1-O-ethyl 6-O-naphthalen-2-yl hexanedioate?
The InChIKey is JRCPVTLKEBCUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O4/c1-2-21-17(19)9-5-6-10-18(20)22-16-12-11-14-7-3-4-8-15(14)13-16/h3-4,7-8,11-13H,2,5-6,9-10H2,1H3.
What are the key properties of 1-O-ethyl 6-O-naphthalen-2-yl hexanedioate?
1-O-ethyl 6-O-naphthalen-2-yl hexanedioate has a molecular weight of 300.35 g/mol, XLogP of 3.87, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 6-O-naphthalen-2-yl hexanedioate is sourced from PubChem (CID 91718704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).