(3S)-4-hexadecoxy-3-methoxybutan-1-ol

C21H44O3 — CID 11393808

IUPAC(3S)-4-hexadecoxy-3-methoxybutan-1-ol
SMILESCCCCCCCCCCCCCCCCOC[C@H](CCO)OC
InChIInChI=1S/C21H44O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24-20-21(23-2)17-18-22/h21-22H,3-20H2,1-2H3/t21-/m0/s1
InChIKeyCNVDVDLRWJCIRG-NRFANRHFSA-N
MW344.58 g/mol
LogP5.88
Rot. Bonds20

About (3S)-4-hexadecoxy-3-methoxybutan-1-ol

(3S)-4-hexadecoxy-3-methoxybutan-1-ol (PubChem CID 11393808) has the molecular formula C21H44O3 and a molecular weight of 344.58 g/mol. Its IUPAC name is (3S)-4-hexadecoxy-3-methoxybutan-1-ol.

Molecular Properties

Compound Name(3S)-4-hexadecoxy-3-methoxybutan-1-ol
PubChem CID11393808
Molecular FormulaC21H44O3
Molecular Weight344.58 g/mol
Exact Mass344.33
IUPAC Name(3S)-4-hexadecoxy-3-methoxybutan-1-ol
SMILESCCCCCCCCCCCCCCCCOC[C@H](CCO)OC
InChIInChI=1S/C21H44O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24-20-21(23-2)17-18-22/h21-22H,3-20H2,1-2H3/t21-/m0/s1
InChIKeyCNVDVDLRWJCIRG-NRFANRHFSA-N
XLogP5.88
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.58
LogP ≤ 55.88
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

(2R)-3-hexadecoxy-2-methoxypropan-1-ol
CID 10065250
1-(3-hexoxy-2-methoxypropoxy)hexane
CID 163381100
3-(3-methoxy-4-octadecoxybutyl)sulfanylpropan-1-ol
CID 54387312
methane;1-(2-methoxybutoxy)hexadecane
CID 161162906
[(3R)-4-hexadecoxy-3-methoxybutyl]phosphonic acid
CID 10364120
1-hexadecoxy-3-(2-hydroxyethoxy)propan-2-ol
CID 165348602
3-hexadecoxy-2-methoxypropan-1-amine
CID 14992264
2-(1,3-dioctoxypropan-2-yloxy)ethanol
CID 132520295
methanesulfonic acid;(2R)-2-methoxy-3-octadecoxypropan-1-ol
CID 71407762
(4S)-4-methoxyundecan-1-ol
CID 53329455
12-methoxyoctadecan-1-ol
CID 18347175
dihydroxy-[(2R)-2-methoxy-3-octadecoxypropoxy]-sulfanylidene-λ5-phosphane
CID 71719457

Frequently Asked Questions

What is the IUPAC name of (3S)-4-hexadecoxy-3-methoxybutan-1-ol?
The IUPAC name of (3S)-4-hexadecoxy-3-methoxybutan-1-ol (CID 11393808) is (3S)-4-hexadecoxy-3-methoxybutan-1-ol.
What is the SMILES notation for (3S)-4-hexadecoxy-3-methoxybutan-1-ol?
The canonical SMILES for (3S)-4-hexadecoxy-3-methoxybutan-1-ol is CCCCCCCCCCCCCCCCOC[C@H](CCO)OC.
What is the InChIKey of (3S)-4-hexadecoxy-3-methoxybutan-1-ol?
The InChIKey is CNVDVDLRWJCIRG-NRFANRHFSA-N. The full InChI is InChI=1S/C21H44O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24-20-21(23-2)17-18-22/h21-22H,3-20H2,1-2H3/t21-/m0/s1.
What are the key properties of (3S)-4-hexadecoxy-3-methoxybutan-1-ol?
(3S)-4-hexadecoxy-3-methoxybutan-1-ol has a molecular weight of 344.58 g/mol, XLogP of 5.88, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-hexadecoxy-3-methoxybutan-1-ol is sourced from PubChem (CID 11393808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).