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

C22H28O4 — CID 91718806

IUPAC1-O-hexyl 6-O-naphthalen-2-yl hexanedioate
SMILESCCCCCCOC(=O)CCCCC(=O)Oc1ccc2ccccc2c1
InChIInChI=1S/C22H28O4/c1-2-3-4-9-16-25-21(23)12-7-8-13-22(24)26-20-15-14-18-10-5-6-11-19(18)17-20/h5-6,10-11,14-15,17H,2-4,7-9,12-13,16H2,1H3
InChIKeyPMAWPLGZJZOGOX-UHFFFAOYSA-N
MW356.46 g/mol
LogP5.43
Rot. Bonds11

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

1-O-hexyl 6-O-naphthalen-2-yl hexanedioate (PubChem CID 91718806) has the molecular formula C22H28O4 and a molecular weight of 356.46 g/mol. Its IUPAC name is 1-O-hexyl 6-O-naphthalen-2-yl hexanedioate.

Molecular Properties

Compound Name1-O-hexyl 6-O-naphthalen-2-yl hexanedioate
PubChem CID91718806
Molecular FormulaC22H28O4
Molecular Weight356.46 g/mol
Exact Mass356.20
IUPAC Name1-O-hexyl 6-O-naphthalen-2-yl hexanedioate
SMILESCCCCCCOC(=O)CCCCC(=O)Oc1ccc2ccccc2c1
InChIInChI=1S/C22H28O4/c1-2-3-4-9-16-25-21(23)12-7-8-13-22(24)26-20-15-14-18-10-5-6-11-19(18)17-20/h5-6,10-11,14-15,17H,2-4,7-9,12-13,16H2,1H3
InChIKeyPMAWPLGZJZOGOX-UHFFFAOYSA-N
XLogP5.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.46
LogP ≤ 55.43
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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Frequently Asked Questions

What is the IUPAC name of 1-O-hexyl 6-O-naphthalen-2-yl hexanedioate?
The IUPAC name of 1-O-hexyl 6-O-naphthalen-2-yl hexanedioate (CID 91718806) is 1-O-hexyl 6-O-naphthalen-2-yl hexanedioate.
What is the SMILES notation for 1-O-hexyl 6-O-naphthalen-2-yl hexanedioate?
The canonical SMILES for 1-O-hexyl 6-O-naphthalen-2-yl hexanedioate is CCCCCCOC(=O)CCCCC(=O)Oc1ccc2ccccc2c1.
What is the InChIKey of 1-O-hexyl 6-O-naphthalen-2-yl hexanedioate?
The InChIKey is PMAWPLGZJZOGOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O4/c1-2-3-4-9-16-25-21(23)12-7-8-13-22(24)26-20-15-14-18-10-5-6-11-19(18)17-20/h5-6,10-11,14-15,17H,2-4,7-9,12-13,16H2,1H3.
What are the key properties of 1-O-hexyl 6-O-naphthalen-2-yl hexanedioate?
1-O-hexyl 6-O-naphthalen-2-yl hexanedioate has a molecular weight of 356.46 g/mol, XLogP of 5.43, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-hexyl 6-O-naphthalen-2-yl hexanedioate is sourced from PubChem (CID 91718806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).