3-(2-hydroxynaphthalen-1-yl)propyl hexadecanoate

C29H44O3 — CID 603640

IUPAC3-(2-hydroxynaphthalen-1-yl)propyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCCCc1c(O)ccc2ccccc12
InChIInChI=1S/C29H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21-29(31)32-24-17-20-27-26-19-16-15-18-25(26)22-23-28(27)30/h15-16,18-19,22-23,30H,2-14,17,20-21,24H2,1H3
InChIKeyQMNNTSUNAPXFPM-UHFFFAOYSA-N
MW440.67 g/mol
LogP8.50
Rot. Bonds18

About 3-(2-hydroxynaphthalen-1-yl)propyl hexadecanoate

3-(2-hydroxynaphthalen-1-yl)propyl hexadecanoate (PubChem CID 603640) has the molecular formula C29H44O3 and a molecular weight of 440.67 g/mol. Its IUPAC name is 3-(2-hydroxynaphthalen-1-yl)propyl hexadecanoate.

Molecular Properties

Compound Name3-(2-hydroxynaphthalen-1-yl)propyl hexadecanoate
PubChem CID603640
Molecular FormulaC29H44O3
Molecular Weight440.67 g/mol
Exact Mass440.33
IUPAC Name3-(2-hydroxynaphthalen-1-yl)propyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCCCc1c(O)ccc2ccccc12
InChIInChI=1S/C29H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21-29(31)32-24-17-20-27-26-19-16-15-18-25(26)22-23-28(27)30/h15-16,18-19,22-23,30H,2-14,17,20-21,24H2,1H3
InChIKeyQMNNTSUNAPXFPM-UHFFFAOYSA-N
XLogP8.50
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.67
LogP ≤ 58.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxynaphthalen-1-yl)propyl hexadecanoate?
The IUPAC name of 3-(2-hydroxynaphthalen-1-yl)propyl hexadecanoate (CID 603640) is 3-(2-hydroxynaphthalen-1-yl)propyl hexadecanoate.
What is the SMILES notation for 3-(2-hydroxynaphthalen-1-yl)propyl hexadecanoate?
The canonical SMILES for 3-(2-hydroxynaphthalen-1-yl)propyl hexadecanoate is CCCCCCCCCCCCCCCC(=O)OCCCc1c(O)ccc2ccccc12.
What is the InChIKey of 3-(2-hydroxynaphthalen-1-yl)propyl hexadecanoate?
The InChIKey is QMNNTSUNAPXFPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21-29(31)32-24-17-20-27-26-19-16-15-18-25(26)22-23-28(27)30/h15-16,18-19,22-23,30H,2-14,17,20-21,24H2,1H3.
What are the key properties of 3-(2-hydroxynaphthalen-1-yl)propyl hexadecanoate?
3-(2-hydroxynaphthalen-1-yl)propyl hexadecanoate has a molecular weight of 440.67 g/mol, XLogP of 8.50, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxynaphthalen-1-yl)propyl hexadecanoate is sourced from PubChem (CID 603640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).