1-hydroxypropyl 2-octyl-3-oxodecanoate

C21H40O4 — CID 141407387

IUPAC1-hydroxypropyl 2-octyl-3-oxodecanoate
SMILESCCCCCCCCC(C(=O)CCCCCCC)C(=O)OC(O)CC
InChIInChI=1S/C21H40O4/c1-4-7-9-11-13-14-16-18(21(24)25-20(23)6-3)19(22)17-15-12-10-8-5-2/h18,20,23H,4-17H2,1-3H3
InChIKeyVEGDRVWMSHKHCV-UHFFFAOYSA-N
MW356.55 g/mol
LogP5.55
Rot. Bonds17

About 1-hydroxypropyl 2-octyl-3-oxodecanoate

1-hydroxypropyl 2-octyl-3-oxodecanoate (PubChem CID 141407387) has the molecular formula C21H40O4 and a molecular weight of 356.55 g/mol. Its IUPAC name is 1-hydroxypropyl 2-octyl-3-oxodecanoate.

Molecular Properties

Compound Name1-hydroxypropyl 2-octyl-3-oxodecanoate
PubChem CID141407387
Molecular FormulaC21H40O4
Molecular Weight356.55 g/mol
Exact Mass356.29
IUPAC Name1-hydroxypropyl 2-octyl-3-oxodecanoate
SMILESCCCCCCCCC(C(=O)CCCCCCC)C(=O)OC(O)CC
InChIInChI=1S/C21H40O4/c1-4-7-9-11-13-14-16-18(21(24)25-20(23)6-3)19(22)17-15-12-10-8-5-2/h18,20,23H,4-17H2,1-3H3
InChIKeyVEGDRVWMSHKHCV-UHFFFAOYSA-N
XLogP5.55
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.55
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

13-pentadecylheptacosane-12,14-dione
CID 141100144
propan-2-yl 2-butanoyltetradecanoate
CID 118356607
2-octanoylhexadecanoic acid
CID 159011592
3-oxo-2-tetradecylheptadecanoic acid
CID 54574565
(2S)-2-octyl-3-oxododecanoic acid
CID 154046678
17-butyltritriacontane-16,18-dione
CID 173360243
1-hydroxypropyl hexadecanoate
CID 20514368
1-hydroxypropyl tetradecanoate
CID 20514336
1-hydroxypropyl icosanoate
CID 155673375
11-propylhenicosane-10,12-dione
CID 57313364
2,4-dihexadecyl-3,5-dioxodocosanoic acid
CID 87909496
dipropan-2-yl 2-octylpropanedioate
CID 18370785

Frequently Asked Questions

What is the IUPAC name of 1-hydroxypropyl 2-octyl-3-oxodecanoate?
The IUPAC name of 1-hydroxypropyl 2-octyl-3-oxodecanoate (CID 141407387) is 1-hydroxypropyl 2-octyl-3-oxodecanoate.
What is the SMILES notation for 1-hydroxypropyl 2-octyl-3-oxodecanoate?
The canonical SMILES for 1-hydroxypropyl 2-octyl-3-oxodecanoate is CCCCCCCCC(C(=O)CCCCCCC)C(=O)OC(O)CC.
What is the InChIKey of 1-hydroxypropyl 2-octyl-3-oxodecanoate?
The InChIKey is VEGDRVWMSHKHCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O4/c1-4-7-9-11-13-14-16-18(21(24)25-20(23)6-3)19(22)17-15-12-10-8-5-2/h18,20,23H,4-17H2,1-3H3.
What are the key properties of 1-hydroxypropyl 2-octyl-3-oxodecanoate?
1-hydroxypropyl 2-octyl-3-oxodecanoate has a molecular weight of 356.55 g/mol, XLogP of 5.55, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxypropyl 2-octyl-3-oxodecanoate is sourced from PubChem (CID 141407387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).