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

C23H30O4 — CID 91718789

IUPAC1-O-heptyl 6-O-naphthalen-2-yl hexanedioate
SMILESCCCCCCCOC(=O)CCCCC(=O)Oc1ccc2ccccc2c1
InChIInChI=1S/C23H30O4/c1-2-3-4-5-10-17-26-22(24)13-8-9-14-23(25)27-21-16-15-19-11-6-7-12-20(19)18-21/h6-7,11-12,15-16,18H,2-5,8-10,13-14,17H2,1H3
InChIKeyHHOCEUHHLSKOQS-UHFFFAOYSA-N
MW370.49 g/mol
LogP5.82
Rot. Bonds12

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

1-O-heptyl 6-O-naphthalen-2-yl hexanedioate (PubChem CID 91718789) has the molecular formula C23H30O4 and a molecular weight of 370.49 g/mol. Its IUPAC name is 1-O-heptyl 6-O-naphthalen-2-yl hexanedioate.

Molecular Properties

Compound Name1-O-heptyl 6-O-naphthalen-2-yl hexanedioate
PubChem CID91718789
Molecular FormulaC23H30O4
Molecular Weight370.49 g/mol
Exact Mass370.21
IUPAC Name1-O-heptyl 6-O-naphthalen-2-yl hexanedioate
SMILESCCCCCCCOC(=O)CCCCC(=O)Oc1ccc2ccccc2c1
InChIInChI=1S/C23H30O4/c1-2-3-4-5-10-17-26-22(24)13-8-9-14-23(25)27-21-16-15-19-11-6-7-12-20(19)18-21/h6-7,11-12,15-16,18H,2-5,8-10,13-14,17H2,1H3
InChIKeyHHOCEUHHLSKOQS-UHFFFAOYSA-N
XLogP5.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.49
LogP ≤ 55.82
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-heptyl 6-O-naphthalen-2-yl hexanedioate?
The IUPAC name of 1-O-heptyl 6-O-naphthalen-2-yl hexanedioate (CID 91718789) is 1-O-heptyl 6-O-naphthalen-2-yl hexanedioate.
What is the SMILES notation for 1-O-heptyl 6-O-naphthalen-2-yl hexanedioate?
The canonical SMILES for 1-O-heptyl 6-O-naphthalen-2-yl hexanedioate is CCCCCCCOC(=O)CCCCC(=O)Oc1ccc2ccccc2c1.
What is the InChIKey of 1-O-heptyl 6-O-naphthalen-2-yl hexanedioate?
The InChIKey is HHOCEUHHLSKOQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O4/c1-2-3-4-5-10-17-26-22(24)13-8-9-14-23(25)27-21-16-15-19-11-6-7-12-20(19)18-21/h6-7,11-12,15-16,18H,2-5,8-10,13-14,17H2,1H3.
What are the key properties of 1-O-heptyl 6-O-naphthalen-2-yl hexanedioate?
1-O-heptyl 6-O-naphthalen-2-yl hexanedioate has a molecular weight of 370.49 g/mol, XLogP of 5.82, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-heptyl 6-O-naphthalen-2-yl hexanedioate is sourced from PubChem (CID 91718789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).