[(5R)-2,2-dimethyl-3-oxohexadecan-5-yl] tetradecanoate

C32H62O3 — CID 166010633

IUPAC[(5R)-2,2-dimethyl-3-oxohexadecan-5-yl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)C(C)(C)C
InChIInChI=1S/C32H62O3/c1-6-8-10-12-14-16-17-19-21-23-25-27-31(34)35-29(28-30(33)32(3,4)5)26-24-22-20-18-15-13-11-9-7-2/h29H,6-28H2,1-5H3/t29-/m1/s1
InChIKeyFXNWSHWRAFEUQE-GDLZYMKVSA-N
MW494.85 g/mol
LogP10.53
Rot. Bonds25

About [(5R)-2,2-dimethyl-3-oxohexadecan-5-yl] tetradecanoate

[(5R)-2,2-dimethyl-3-oxohexadecan-5-yl] tetradecanoate (PubChem CID 166010633) has the molecular formula C32H62O3 and a molecular weight of 494.85 g/mol. Its IUPAC name is [(5R)-2,2-dimethyl-3-oxohexadecan-5-yl] tetradecanoate.

Molecular Properties

Compound Name[(5R)-2,2-dimethyl-3-oxohexadecan-5-yl] tetradecanoate
PubChem CID166010633
Molecular FormulaC32H62O3
Molecular Weight494.85 g/mol
Exact Mass494.47
IUPAC Name[(5R)-2,2-dimethyl-3-oxohexadecan-5-yl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)C(C)(C)C
InChIInChI=1S/C32H62O3/c1-6-8-10-12-14-16-17-19-21-23-25-27-31(34)35-29(28-30(33)32(3,4)5)26-24-22-20-18-15-13-11-9-7-2/h29H,6-28H2,1-5H3/t29-/m1/s1
InChIKeyFXNWSHWRAFEUQE-GDLZYMKVSA-N
XLogP10.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.85
LogP ≤ 510.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

undecan-6-yl octadecanoate
CID 164901581
icosan-10-yl decanoate
CID 152733830
octacosan-10-yl octadecanoate
CID 158256200
icosan-8-yl dodecanoate
CID 175390267
heptadecan-9-yl hexanoate
CID 163299458
3-tetradecanoyloxydodecanoic acid
CID 171117412
3-pentadecanoyloxydodecanoic acid
CID 171117414
3-nonanoyloxydodecanoic acid
CID 171117444
3-icosanoyloxynonanoic acid
CID 171117466
3-tridecanoyloxyundecanoic acid
CID 171117589
(3R)-3-nonanoyloxytetradecanoic acid
CID 54008856
undecan-5-yl hexanoate
CID 89466850

Frequently Asked Questions

What is the IUPAC name of [(5R)-2,2-dimethyl-3-oxohexadecan-5-yl] tetradecanoate?
The IUPAC name of [(5R)-2,2-dimethyl-3-oxohexadecan-5-yl] tetradecanoate (CID 166010633) is [(5R)-2,2-dimethyl-3-oxohexadecan-5-yl] tetradecanoate.
What is the SMILES notation for [(5R)-2,2-dimethyl-3-oxohexadecan-5-yl] tetradecanoate?
The canonical SMILES for [(5R)-2,2-dimethyl-3-oxohexadecan-5-yl] tetradecanoate is CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)C(C)(C)C.
What is the InChIKey of [(5R)-2,2-dimethyl-3-oxohexadecan-5-yl] tetradecanoate?
The InChIKey is FXNWSHWRAFEUQE-GDLZYMKVSA-N. The full InChI is InChI=1S/C32H62O3/c1-6-8-10-12-14-16-17-19-21-23-25-27-31(34)35-29(28-30(33)32(3,4)5)26-24-22-20-18-15-13-11-9-7-2/h29H,6-28H2,1-5H3/t29-/m1/s1.
What are the key properties of [(5R)-2,2-dimethyl-3-oxohexadecan-5-yl] tetradecanoate?
[(5R)-2,2-dimethyl-3-oxohexadecan-5-yl] tetradecanoate has a molecular weight of 494.85 g/mol, XLogP of 10.53, 25 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-2,2-dimethyl-3-oxohexadecan-5-yl] tetradecanoate is sourced from PubChem (CID 166010633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).