(3S)-4-heptadecoxybutane-1,3-diol

C21H44O3 — CID 163105239

IUPAC(3S)-4-heptadecoxybutane-1,3-diol
SMILESCCCCCCCCCCCCCCCCCOC[C@@H](O)CCO
InChIInChI=1S/C21H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24-20-21(23)17-18-22/h21-23H,2-20H2,1H3/t21-/m0/s1
InChIKeyNONDCEQIDUKYAY-NRFANRHFSA-N
MW344.58 g/mol
LogP5.62
Rot. Bonds20

About (3S)-4-heptadecoxybutane-1,3-diol

(3S)-4-heptadecoxybutane-1,3-diol (PubChem CID 163105239) has the molecular formula C21H44O3 and a molecular weight of 344.58 g/mol. Its IUPAC name is (3S)-4-heptadecoxybutane-1,3-diol.

Molecular Properties

Compound Name(3S)-4-heptadecoxybutane-1,3-diol
PubChem CID163105239
Molecular FormulaC21H44O3
Molecular Weight344.58 g/mol
Exact Mass344.33
IUPAC Name(3S)-4-heptadecoxybutane-1,3-diol
SMILESCCCCCCCCCCCCCCCCCOC[C@@H](O)CCO
InChIInChI=1S/C21H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24-20-21(23)17-18-22/h21-23H,2-20H2,1H3/t21-/m0/s1
InChIKeyNONDCEQIDUKYAY-NRFANRHFSA-N
XLogP5.62
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.58
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-heptadecoxybutane-1,3-diol?
The IUPAC name of (3S)-4-heptadecoxybutane-1,3-diol (CID 163105239) is (3S)-4-heptadecoxybutane-1,3-diol.
What is the SMILES notation for (3S)-4-heptadecoxybutane-1,3-diol?
The canonical SMILES for (3S)-4-heptadecoxybutane-1,3-diol is CCCCCCCCCCCCCCCCCOC[C@@H](O)CCO.
What is the InChIKey of (3S)-4-heptadecoxybutane-1,3-diol?
The InChIKey is NONDCEQIDUKYAY-NRFANRHFSA-N. The full InChI is InChI=1S/C21H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24-20-21(23)17-18-22/h21-23H,2-20H2,1H3/t21-/m0/s1.
What are the key properties of (3S)-4-heptadecoxybutane-1,3-diol?
(3S)-4-heptadecoxybutane-1,3-diol has a molecular weight of 344.58 g/mol, XLogP of 5.62, 20 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-heptadecoxybutane-1,3-diol is sourced from PubChem (CID 163105239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).