1-(2-hydroxyethoxy)hexan-2-yl hexadecanoate

C24H48O4 — CID 23498296

IUPAC1-(2-hydroxyethoxy)hexan-2-yl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC(CCCC)COCCO
InChIInChI=1S/C24H48O4/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-19-24(26)28-23(18-6-4-2)22-27-21-20-25/h23,25H,3-22H2,1-2H3
InChIKeyWMBSHAFEMKZQMK-UHFFFAOYSA-N
MW400.64 g/mol
LogP6.58
Rot. Bonds22

About 1-(2-hydroxyethoxy)hexan-2-yl hexadecanoate

1-(2-hydroxyethoxy)hexan-2-yl hexadecanoate (PubChem CID 23498296) has the molecular formula C24H48O4 and a molecular weight of 400.64 g/mol. Its IUPAC name is 1-(2-hydroxyethoxy)hexan-2-yl hexadecanoate.

Molecular Properties

Compound Name1-(2-hydroxyethoxy)hexan-2-yl hexadecanoate
PubChem CID23498296
Molecular FormulaC24H48O4
Molecular Weight400.64 g/mol
Exact Mass400.36
IUPAC Name1-(2-hydroxyethoxy)hexan-2-yl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC(CCCC)COCCO
InChIInChI=1S/C24H48O4/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-19-24(26)28-23(18-6-4-2)22-27-21-20-25/h23,25H,3-22H2,1-2H3
InChIKeyWMBSHAFEMKZQMK-UHFFFAOYSA-N
XLogP6.58
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.64
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

nonan-5-yl octanoate
CID 175395766
2-undecanoyloxyhexyl undecanoate
CID 71464932
1,3-di(henicosoxy)propan-2-yl docosanoate
CID 22082416
1,3-di(pentadecoxy)propan-2-yl hexadecanoate
CID 22082424
undecan-5-yl hexanoate
CID 89466850
dodecan-5-yl nonanoate
CID 86190865
[(2S)-1-(2-hydroxyethoxy)-3-phosphonooxypropan-2-yl] octadecanoate
CID 101268835
(1-dodecoxy-3-hydroxypropan-2-yl) decanoate
CID 86209450
(2-hexadecanoyloxy-4-hydroxybutyl) hexadecanoate
CID 134931177
(1-dodecoxy-3-hydroxypropan-2-yl) dodecanoate
CID 11102286
(1-dodecoxy-3-hydroxypropan-2-yl) tetradecanoate
CID 10367472
octan-4-yl octadecanoate
CID 57168711

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethoxy)hexan-2-yl hexadecanoate?
The IUPAC name of 1-(2-hydroxyethoxy)hexan-2-yl hexadecanoate (CID 23498296) is 1-(2-hydroxyethoxy)hexan-2-yl hexadecanoate.
What is the SMILES notation for 1-(2-hydroxyethoxy)hexan-2-yl hexadecanoate?
The canonical SMILES for 1-(2-hydroxyethoxy)hexan-2-yl hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC(CCCC)COCCO.
What is the InChIKey of 1-(2-hydroxyethoxy)hexan-2-yl hexadecanoate?
The InChIKey is WMBSHAFEMKZQMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H48O4/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-19-24(26)28-23(18-6-4-2)22-27-21-20-25/h23,25H,3-22H2,1-2H3.
What are the key properties of 1-(2-hydroxyethoxy)hexan-2-yl hexadecanoate?
1-(2-hydroxyethoxy)hexan-2-yl hexadecanoate has a molecular weight of 400.64 g/mol, XLogP of 6.58, 22 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethoxy)hexan-2-yl hexadecanoate is sourced from PubChem (CID 23498296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).