(1,1,1,3,3-pentadeuterio-3-hydroxypropan-2-yl) hexadecanoate

C19H38O3 — CID 134817417

IUPAC(1,1,1,3,3-pentadeuterio-3-hydroxypropan-2-yl) hexadecanoate
SMILES[2H]C([2H])([2H])C(OC(=O)CCCCCCCCCCCCCCC)C([2H])([2H])O
InChIInChI=1S/C19H38O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(21)22-18(2)17-20/h18,20H,3-17H2,1-2H3/i2D3,17D2
InChIKeyVYAUUURPGVETAY-VNTQMXDCSA-N
MW319.54 g/mol
LogP5.39
Rot. Bonds17

About (1,1,1,3,3-pentadeuterio-3-hydroxypropan-2-yl) hexadecanoate

(1,1,1,3,3-pentadeuterio-3-hydroxypropan-2-yl) hexadecanoate (PubChem CID 134817417) has the molecular formula C19H38O3 and a molecular weight of 319.54 g/mol. Its IUPAC name is (1,1,1,3,3-pentadeuterio-3-hydroxypropan-2-yl) hexadecanoate.

Molecular Properties

Compound Name(1,1,1,3,3-pentadeuterio-3-hydroxypropan-2-yl) hexadecanoate
PubChem CID134817417
Molecular FormulaC19H38O3
Molecular Weight319.54 g/mol
Exact Mass319.31
IUPAC Name(1,1,1,3,3-pentadeuterio-3-hydroxypropan-2-yl) hexadecanoate
SMILES[2H]C([2H])([2H])C(OC(=O)CCCCCCCCCCCCCCC)C([2H])([2H])O
InChIInChI=1S/C19H38O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(21)22-18(2)17-20/h18,20H,3-17H2,1-2H3/i2D3,17D2
InChIKeyVYAUUURPGVETAY-VNTQMXDCSA-N
XLogP5.39
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.54
LogP ≤ 55.39
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

1-hydroxypropan-2-yl henicosanoate
CID 102118706
1-hydroxypropan-2-yl octadecanoate
CID 19818079
4-hexadecanoyloxypentan-2-yl octadecanoate
CID 86056824
4-hydroxybutan-2-yl octadecanoate
CID 71324433
pentan-2-yl tetradecanoate
CID 18676710
pentan-2-yl octadecanoate
CID 22644362
nonan-2-yl undecanoate
CID 87368690
pentadecan-2-yl icosanoate
CID 162895127
henicosan-2-yl hexadecanoate
CID 87097147
heptadecan-2-yl tetradecanoate
CID 54293612
octatriacontan-2-yl dodecanoate
CID 174214599
CID 165051980
CID 165051980

Frequently Asked Questions

What is the IUPAC name of (1,1,1,3,3-pentadeuterio-3-hydroxypropan-2-yl) hexadecanoate?
The IUPAC name of (1,1,1,3,3-pentadeuterio-3-hydroxypropan-2-yl) hexadecanoate (CID 134817417) is (1,1,1,3,3-pentadeuterio-3-hydroxypropan-2-yl) hexadecanoate.
What is the SMILES notation for (1,1,1,3,3-pentadeuterio-3-hydroxypropan-2-yl) hexadecanoate?
The canonical SMILES for (1,1,1,3,3-pentadeuterio-3-hydroxypropan-2-yl) hexadecanoate is [2H]C([2H])([2H])C(OC(=O)CCCCCCCCCCCCCCC)C([2H])([2H])O.
What is the InChIKey of (1,1,1,3,3-pentadeuterio-3-hydroxypropan-2-yl) hexadecanoate?
The InChIKey is VYAUUURPGVETAY-VNTQMXDCSA-N. The full InChI is InChI=1S/C19H38O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(21)22-18(2)17-20/h18,20H,3-17H2,1-2H3/i2D3,17D2.
What are the key properties of (1,1,1,3,3-pentadeuterio-3-hydroxypropan-2-yl) hexadecanoate?
(1,1,1,3,3-pentadeuterio-3-hydroxypropan-2-yl) hexadecanoate has a molecular weight of 319.54 g/mol, XLogP of 5.39, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1,3,3-pentadeuterio-3-hydroxypropan-2-yl) hexadecanoate is sourced from PubChem (CID 134817417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).