pentan-2-yl octadecanoate

C23H46O2 — CID 22644362

IUPACpentan-2-yl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(C)CCC
InChIInChI=1S/C23H46O2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23(24)25-22(3)20-5-2/h22H,4-21H2,1-3H3
InChIKeyPZGWSCWBLSXBNA-UHFFFAOYSA-N
MW354.62 g/mol
LogP7.98
Rot. Bonds19

About pentan-2-yl octadecanoate

pentan-2-yl octadecanoate (PubChem CID 22644362) has the molecular formula C23H46O2 and a molecular weight of 354.62 g/mol. Its IUPAC name is pentan-2-yl octadecanoate.

Molecular Properties

Compound Namepentan-2-yl octadecanoate
PubChem CID22644362
Molecular FormulaC23H46O2
Molecular Weight354.62 g/mol
Exact Mass354.35
IUPAC Namepentan-2-yl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(C)CCC
InChIInChI=1S/C23H46O2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23(24)25-22(3)20-5-2/h22H,4-21H2,1-3H3
InChIKeyPZGWSCWBLSXBNA-UHFFFAOYSA-N
XLogP7.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.62
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

pentan-2-yl tetradecanoate
CID 18676710
heptadecan-2-yl tetradecanoate
CID 54293612
nonan-2-yl undecanoate
CID 87368690
pentadecan-2-yl icosanoate
CID 162895127
henicosan-2-yl hexadecanoate
CID 87097147
octatriacontan-2-yl dodecanoate
CID 174214599
CID 165051980
CID 165051980
4-O-decan-2-yl 1-O-pentan-2-yl butanedioate
CID 91702306
4-hydroxybutan-2-yl octadecanoate
CID 71324433
dioctan-2-yl pentanedioate
CID 71404705
5-hydroxyhexan-2-yl decanoate
CID 170848666
pentan-2-yl 6-aminohexanoate
CID 102982561

Frequently Asked Questions

What is the IUPAC name of pentan-2-yl octadecanoate?
The IUPAC name of pentan-2-yl octadecanoate (CID 22644362) is pentan-2-yl octadecanoate.
What is the SMILES notation for pentan-2-yl octadecanoate?
The canonical SMILES for pentan-2-yl octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC(C)CCC.
What is the InChIKey of pentan-2-yl octadecanoate?
The InChIKey is PZGWSCWBLSXBNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46O2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23(24)25-22(3)20-5-2/h22H,4-21H2,1-3H3.
What are the key properties of pentan-2-yl octadecanoate?
pentan-2-yl octadecanoate has a molecular weight of 354.62 g/mol, XLogP of 7.98, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-2-yl octadecanoate is sourced from PubChem (CID 22644362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).