4-hydroxybutan-2-yl octadecanoate

C22H44O3 — CID 71324433

IUPAC4-hydroxybutan-2-yl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(C)CCO
InChIInChI=1S/C22H44O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(24)25-21(2)19-20-23/h21,23H,3-20H2,1-2H3
InChIKeyNTGPOQUYQAPDHT-UHFFFAOYSA-N
MW356.59 g/mol
LogP6.56
Rot. Bonds19

About 4-hydroxybutan-2-yl octadecanoate

4-hydroxybutan-2-yl octadecanoate (PubChem CID 71324433) has the molecular formula C22H44O3 and a molecular weight of 356.59 g/mol. Its IUPAC name is 4-hydroxybutan-2-yl octadecanoate.

Molecular Properties

Compound Name4-hydroxybutan-2-yl octadecanoate
PubChem CID71324433
Molecular FormulaC22H44O3
Molecular Weight356.59 g/mol
Exact Mass356.33
IUPAC Name4-hydroxybutan-2-yl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(C)CCO
InChIInChI=1S/C22H44O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(24)25-21(2)19-20-23/h21,23H,3-20H2,1-2H3
InChIKeyNTGPOQUYQAPDHT-UHFFFAOYSA-N
XLogP6.56
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.59
LogP ≤ 56.56
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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Related Compounds

heptadecan-2-yl tetradecanoate
CID 54293612
nonan-2-yl undecanoate
CID 87368690
pentadecan-2-yl icosanoate
CID 162895127
henicosan-2-yl hexadecanoate
CID 87097147
pentan-2-yl tetradecanoate
CID 18676710
pentan-2-yl octadecanoate
CID 22644362
octatriacontan-2-yl dodecanoate
CID 174214599
CID 165051980
CID 165051980
1-hydroxypropan-2-yl henicosanoate
CID 102118706
1-hydroxypropan-2-yl octadecanoate
CID 19818079
dioctan-2-yl pentanedioate
CID 71404705
5-hydroxyhexan-2-yl decanoate
CID 170848666

Frequently Asked Questions

What is the IUPAC name of 4-hydroxybutan-2-yl octadecanoate?
The IUPAC name of 4-hydroxybutan-2-yl octadecanoate (CID 71324433) is 4-hydroxybutan-2-yl octadecanoate.
What is the SMILES notation for 4-hydroxybutan-2-yl octadecanoate?
The canonical SMILES for 4-hydroxybutan-2-yl octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC(C)CCO.
What is the InChIKey of 4-hydroxybutan-2-yl octadecanoate?
The InChIKey is NTGPOQUYQAPDHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(24)25-21(2)19-20-23/h21,23H,3-20H2,1-2H3.
What are the key properties of 4-hydroxybutan-2-yl octadecanoate?
4-hydroxybutan-2-yl octadecanoate has a molecular weight of 356.59 g/mol, XLogP of 6.56, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxybutan-2-yl octadecanoate is sourced from PubChem (CID 71324433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).