(1-hydroxy-1-octadecanoyloxypentyl) octadecanoate

C41H80O5 — CID 175544901

IUPAC(1-hydroxy-1-octadecanoyloxypentyl) octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(O)(CCCC)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C41H80O5/c1-4-7-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39(42)45-41(44,38-9-6-3)46-40(43)37-35-33-31-29-27-25-23-21-19-17-15-13-11-8-5-2/h44H,4-38H2,1-3H3
InChIKeyBGZKLPSFAHIQHX-UHFFFAOYSA-N
MW653.09 g/mol
LogP13.43
Rot. Bonds37

About (1-hydroxy-1-octadecanoyloxypentyl) octadecanoate

(1-hydroxy-1-octadecanoyloxypentyl) octadecanoate (PubChem CID 175544901) has the molecular formula C41H80O5 and a molecular weight of 653.09 g/mol. Its IUPAC name is (1-hydroxy-1-octadecanoyloxypentyl) octadecanoate.

Molecular Properties

Compound Name(1-hydroxy-1-octadecanoyloxypentyl) octadecanoate
PubChem CID175544901
Molecular FormulaC41H80O5
Molecular Weight653.09 g/mol
Exact Mass652.60
IUPAC Name(1-hydroxy-1-octadecanoyloxypentyl) octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(O)(CCCC)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C41H80O5/c1-4-7-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39(42)45-41(44,38-9-6-3)46-40(43)37-35-33-31-29-27-25-23-21-19-17-15-13-11-8-5-2/h44H,4-38H2,1-3H3
InChIKeyBGZKLPSFAHIQHX-UHFFFAOYSA-N
XLogP13.43
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds37
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.09
LogP ≤ 513.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-decanoyloxytridecan-5-yl decanoate
CID 141172184
bis(17-pentyltritriacontan-17-yl) hexanedioate
CID 90428517
18-heptanoyloxyhexatriacontan-18-yl octanoate
CID 140994365
tert-butyl octacosanoate
CID 174872722
9-methylnonadecan-9-yl octadecanoate
CID 87086259
1,2,3-trihydroxypropan-2-yl hexadecanoate
CID 87428580
[2-hydroxy-2,2-di(tetradecanoyloxy)ethyl]-dimethyl-propylazanium
CID 175442444
tert-butyl decanoate;hydrochloride
CID 172828660
tert-butyl decanoate;hydrobromide
CID 172791977
butane;tert-butyl nonanoate
CID 175191905
tert-butyl dodecanoate;hydrate
CID 159574999
1,1-di(docosanoyloxy)propyl docosanoate
CID 140737252

Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-1-octadecanoyloxypentyl) octadecanoate?
The IUPAC name of (1-hydroxy-1-octadecanoyloxypentyl) octadecanoate (CID 175544901) is (1-hydroxy-1-octadecanoyloxypentyl) octadecanoate.
What is the SMILES notation for (1-hydroxy-1-octadecanoyloxypentyl) octadecanoate?
The canonical SMILES for (1-hydroxy-1-octadecanoyloxypentyl) octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC(O)(CCCC)OC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of (1-hydroxy-1-octadecanoyloxypentyl) octadecanoate?
The InChIKey is BGZKLPSFAHIQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H80O5/c1-4-7-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39(42)45-41(44,38-9-6-3)46-40(43)37-35-33-31-29-27-25-23-21-19-17-15-13-11-8-5-2/h44H,4-38H2,1-3H3.
What are the key properties of (1-hydroxy-1-octadecanoyloxypentyl) octadecanoate?
(1-hydroxy-1-octadecanoyloxypentyl) octadecanoate has a molecular weight of 653.09 g/mol, XLogP of 13.43, 37 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-1-octadecanoyloxypentyl) octadecanoate is sourced from PubChem (CID 175544901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).