(3S)-3-(2-methoxypropan-2-yloxy)tetradecanal

C18H36O3 — CID 10518344

IUPAC(3S)-3-(2-methoxypropan-2-yloxy)tetradecanal
SMILESCCCCCCCCCCC[C@@H](CC=O)OC(C)(C)OC
InChIInChI=1S/C18H36O3/c1-5-6-7-8-9-10-11-12-13-14-17(15-16-19)21-18(2,3)20-4/h16-17H,5-15H2,1-4H3/t17-/m0/s1
InChIKeySMWPGGKELIXUFO-KRWDZBQOSA-N
MW300.48 g/mol
LogP5.26
Rot. Bonds15

About (3S)-3-(2-methoxypropan-2-yloxy)tetradecanal

(3S)-3-(2-methoxypropan-2-yloxy)tetradecanal (PubChem CID 10518344) has the molecular formula C18H36O3 and a molecular weight of 300.48 g/mol. Its IUPAC name is (3S)-3-(2-methoxypropan-2-yloxy)tetradecanal.

Molecular Properties

Compound Name(3S)-3-(2-methoxypropan-2-yloxy)tetradecanal
PubChem CID10518344
Molecular FormulaC18H36O3
Molecular Weight300.48 g/mol
Exact Mass300.27
IUPAC Name(3S)-3-(2-methoxypropan-2-yloxy)tetradecanal
SMILESCCCCCCCCCCC[C@@H](CC=O)OC(C)(C)OC
InChIInChI=1S/C18H36O3/c1-5-6-7-8-9-10-11-12-13-14-17(15-16-19)21-18(2,3)20-4/h16-17H,5-15H2,1-4H3/t17-/m0/s1
InChIKeySMWPGGKELIXUFO-KRWDZBQOSA-N
XLogP5.26
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.48
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-methoxypropan-2-yloxy)tetradecanal?
The IUPAC name of (3S)-3-(2-methoxypropan-2-yloxy)tetradecanal (CID 10518344) is (3S)-3-(2-methoxypropan-2-yloxy)tetradecanal.
What is the SMILES notation for (3S)-3-(2-methoxypropan-2-yloxy)tetradecanal?
The canonical SMILES for (3S)-3-(2-methoxypropan-2-yloxy)tetradecanal is CCCCCCCCCCC[C@@H](CC=O)OC(C)(C)OC.
What is the InChIKey of (3S)-3-(2-methoxypropan-2-yloxy)tetradecanal?
The InChIKey is SMWPGGKELIXUFO-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H36O3/c1-5-6-7-8-9-10-11-12-13-14-17(15-16-19)21-18(2,3)20-4/h16-17H,5-15H2,1-4H3/t17-/m0/s1.
What are the key properties of (3S)-3-(2-methoxypropan-2-yloxy)tetradecanal?
(3S)-3-(2-methoxypropan-2-yloxy)tetradecanal has a molecular weight of 300.48 g/mol, XLogP of 5.26, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-methoxypropan-2-yloxy)tetradecanal is sourced from PubChem (CID 10518344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).