heptadecan-9-yl 3-hydroxypropanoate

C20H40O3 — CID 172555387

IUPACheptadecan-9-yl 3-hydroxypropanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCO
InChIInChI=1S/C20H40O3/c1-3-5-7-9-11-13-15-19(23-20(22)17-18-21)16-14-12-10-8-6-4-2/h19,21H,3-18H2,1-2H3
InChIKeyOZIKXNHAMSKMFY-UHFFFAOYSA-N
MW328.54 g/mol
LogP5.78
Rot. Bonds17

About heptadecan-9-yl 3-hydroxypropanoate

heptadecan-9-yl 3-hydroxypropanoate (PubChem CID 172555387) has the molecular formula C20H40O3 and a molecular weight of 328.54 g/mol. Its IUPAC name is heptadecan-9-yl 3-hydroxypropanoate.

Molecular Properties

Compound Nameheptadecan-9-yl 3-hydroxypropanoate
PubChem CID172555387
Molecular FormulaC20H40O3
Molecular Weight328.54 g/mol
Exact Mass328.30
IUPAC Nameheptadecan-9-yl 3-hydroxypropanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCO
InChIInChI=1S/C20H40O3/c1-3-5-7-9-11-13-15-19(23-20(22)17-18-21)16-14-12-10-8-6-4-2/h19,21H,3-18H2,1-2H3
InChIKeyOZIKXNHAMSKMFY-UHFFFAOYSA-N
XLogP5.78
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.54
LogP ≤ 55.78
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

undecan-5-yl hexanoate
CID 89466850
dodecan-5-yl nonanoate
CID 86190865
pentadecan-8-yl butanoate
CID 164875629
undecan-6-yl octadecanoate
CID 164901581
icosan-10-yl decanoate
CID 152733830
octacosan-10-yl octadecanoate
CID 158256200
nonan-5-yl octanoate
CID 175395766
icosan-8-yl dodecanoate
CID 175390267
heptadecan-9-yl hexanoate
CID 163299458
octan-4-yl octadecanoate
CID 57168711
13-docosanoyloxyheptadecanoic acid
CID 133050731
20-tetradecanoyloxytetracosanoic acid
CID 133048465

Frequently Asked Questions

What is the IUPAC name of heptadecan-9-yl 3-hydroxypropanoate?
The IUPAC name of heptadecan-9-yl 3-hydroxypropanoate (CID 172555387) is heptadecan-9-yl 3-hydroxypropanoate.
What is the SMILES notation for heptadecan-9-yl 3-hydroxypropanoate?
The canonical SMILES for heptadecan-9-yl 3-hydroxypropanoate is CCCCCCCCC(CCCCCCCC)OC(=O)CCO.
What is the InChIKey of heptadecan-9-yl 3-hydroxypropanoate?
The InChIKey is OZIKXNHAMSKMFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O3/c1-3-5-7-9-11-13-15-19(23-20(22)17-18-21)16-14-12-10-8-6-4-2/h19,21H,3-18H2,1-2H3.
What are the key properties of heptadecan-9-yl 3-hydroxypropanoate?
heptadecan-9-yl 3-hydroxypropanoate has a molecular weight of 328.54 g/mol, XLogP of 5.78, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecan-9-yl 3-hydroxypropanoate is sourced from PubChem (CID 172555387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).