(2S)-2-(chloromethyl)hexadecane-1,2-diol

C17H35ClO2 — CID 13226351

IUPAC(2S)-2-(chloromethyl)hexadecane-1,2-diol
SMILESCCCCCCCCCCCCCC[C@](O)(CO)CCl
InChIInChI=1S/C17H35ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(20,15-18)16-19/h19-20H,2-16H2,1H3/t17-/m1/s1
InChIKeyXVQRAIVWBIXLSR-QGZVFWFLSA-N
MW306.92 g/mol
LogP5.04
Rot. Bonds15

About (2S)-2-(chloromethyl)hexadecane-1,2-diol

(2S)-2-(chloromethyl)hexadecane-1,2-diol (PubChem CID 13226351) has the molecular formula C17H35ClO2 and a molecular weight of 306.92 g/mol. Its IUPAC name is (2S)-2-(chloromethyl)hexadecane-1,2-diol.

Molecular Properties

Compound Name(2S)-2-(chloromethyl)hexadecane-1,2-diol
PubChem CID13226351
Molecular FormulaC17H35ClO2
Molecular Weight306.92 g/mol
Exact Mass306.23
IUPAC Name(2S)-2-(chloromethyl)hexadecane-1,2-diol
SMILESCCCCCCCCCCCCCC[C@](O)(CO)CCl
InChIInChI=1S/C17H35ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(20,15-18)16-19/h19-20H,2-16H2,1H3/t17-/m1/s1
InChIKeyXVQRAIVWBIXLSR-QGZVFWFLSA-N
XLogP5.04
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.92
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(chloromethyl)tridecane-1,2-diol
CID 11265568
2-heptylhexane-1,2,6-triol
CID 22481106
2-butyltetradecane-1,2-diol
CID 88924076
2-propyloctane-1,2-diol
CID 88923937
2-ethyltridecane-1,2-diol
CID 88923996
4-decyltetradecane-1,4-diol
CID 170650453
7-hexylhexadecan-7-ol
CID 141253911
9-octyloctadecan-9-ol
CID 150674168
7-pentylpentadecan-7-ol
CID 12913436
2-[[2-hydroxy-2-(hydroxymethyl)icosoxy]methyl]icosane-1,2-diol
CID 87690691
11-decyldodecane-1,1,11,12-tetrol
CID 91079492
9-ethylheptadecan-9-ol
CID 86166082

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(chloromethyl)hexadecane-1,2-diol?
The IUPAC name of (2S)-2-(chloromethyl)hexadecane-1,2-diol (CID 13226351) is (2S)-2-(chloromethyl)hexadecane-1,2-diol.
What is the SMILES notation for (2S)-2-(chloromethyl)hexadecane-1,2-diol?
The canonical SMILES for (2S)-2-(chloromethyl)hexadecane-1,2-diol is CCCCCCCCCCCCCC[C@](O)(CO)CCl.
What is the InChIKey of (2S)-2-(chloromethyl)hexadecane-1,2-diol?
The InChIKey is XVQRAIVWBIXLSR-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H35ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(20,15-18)16-19/h19-20H,2-16H2,1H3/t17-/m1/s1.
What are the key properties of (2S)-2-(chloromethyl)hexadecane-1,2-diol?
(2S)-2-(chloromethyl)hexadecane-1,2-diol has a molecular weight of 306.92 g/mol, XLogP of 5.04, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(chloromethyl)hexadecane-1,2-diol is sourced from PubChem (CID 13226351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).