heptadecan-9-yl 2-(5-oxopentoxy)acetate

C24H46O4 — CID 168966474

IUPACheptadecan-9-yl 2-(5-oxopentoxy)acetate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)COCCCCC=O
InChIInChI=1S/C24H46O4/c1-3-5-7-9-11-14-18-23(19-15-12-10-8-6-4-2)28-24(26)22-27-21-17-13-16-20-25/h20,23H,3-19,21-22H2,1-2H3
InChIKeyZZWDICPTUQTOTG-UHFFFAOYSA-N
MW398.63 g/mol
LogP6.79
Rot. Bonds22

About heptadecan-9-yl 2-(5-oxopentoxy)acetate

heptadecan-9-yl 2-(5-oxopentoxy)acetate (PubChem CID 168966474) has the molecular formula C24H46O4 and a molecular weight of 398.63 g/mol. Its IUPAC name is heptadecan-9-yl 2-(5-oxopentoxy)acetate.

Molecular Properties

Compound Nameheptadecan-9-yl 2-(5-oxopentoxy)acetate
PubChem CID168966474
Molecular FormulaC24H46O4
Molecular Weight398.63 g/mol
Exact Mass398.34
IUPAC Nameheptadecan-9-yl 2-(5-oxopentoxy)acetate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)COCCCCC=O
InChIInChI=1S/C24H46O4/c1-3-5-7-9-11-14-18-23(19-15-12-10-8-6-4-2)28-24(26)22-27-21-17-13-16-20-25/h20,23H,3-19,21-22H2,1-2H3
InChIKeyZZWDICPTUQTOTG-UHFFFAOYSA-N
XLogP6.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.63
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze heptadecan-9-yl 2-(5-oxopentoxy)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

octan-3-yl 18-oxooctadecanoate
CID 54280507
heptadecan-9-yl 7-[4-hydroxybutyl(6-oxohexyl)amino]heptanoate
CID 170790480
undecyl 2-(2-octan-4-yloxy-2-oxoethoxy)acetate
CID 91714812
bis(1-oxohexadecan-4-yl) carbonate
CID 118168838
[1-[2-[(E)-dec-2-enoxy]-2-oxoethoxy]-13-[(E)-non-2-enoxy]carbonyloxytridecan-7-yl] butanoate
CID 170375874
heptadecan-9-yl 8-[3-aminopropyl(8-oxooctyl)amino]octanoate
CID 146475457
ethane;[(7Z,26Z)-tritriaconta-7,26-dien-17-yl] pentanoate
CID 171792492
undecan-4-yl 8-[3-hydroxypropyl(8-oxooctyl)amino]octanoate
CID 155720171
undecyl 6-[2-butoxyethyl-[5-(2-heptadecan-9-yloxy-2-oxoethoxy)pentyl]amino]hexanoate
CID 176648341
1-oxohexadecan-3-yl tetradecanoate
CID 54377556
1-oxotridecan-3-yl heptadecanoate
CID 54507993
1-oxopentadecan-3-yl octadecanoate
CID 54081284

Frequently Asked Questions

What is the IUPAC name of heptadecan-9-yl 2-(5-oxopentoxy)acetate?
The IUPAC name of heptadecan-9-yl 2-(5-oxopentoxy)acetate (CID 168966474) is heptadecan-9-yl 2-(5-oxopentoxy)acetate.
What is the SMILES notation for heptadecan-9-yl 2-(5-oxopentoxy)acetate?
The canonical SMILES for heptadecan-9-yl 2-(5-oxopentoxy)acetate is CCCCCCCCC(CCCCCCCC)OC(=O)COCCCCC=O.
What is the InChIKey of heptadecan-9-yl 2-(5-oxopentoxy)acetate?
The InChIKey is ZZWDICPTUQTOTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O4/c1-3-5-7-9-11-14-18-23(19-15-12-10-8-6-4-2)28-24(26)22-27-21-17-13-16-20-25/h20,23H,3-19,21-22H2,1-2H3.
What are the key properties of heptadecan-9-yl 2-(5-oxopentoxy)acetate?
heptadecan-9-yl 2-(5-oxopentoxy)acetate has a molecular weight of 398.63 g/mol, XLogP of 6.79, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecan-9-yl 2-(5-oxopentoxy)acetate is sourced from PubChem (CID 168966474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).