(2S,3R)-2,4-di(nonoxy)butane-1,3-diol

C22H46O4 — CID 175531574

IUPAC(2S,3R)-2,4-di(nonoxy)butane-1,3-diol
SMILESCCCCCCCCCOC[C@@H](O)[C@H](CO)OCCCCCCCCC
InChIInChI=1S/C22H46O4/c1-3-5-7-9-11-13-15-17-25-20-21(24)22(19-23)26-18-16-14-12-10-8-6-4-2/h21-24H,3-20H2,1-2H3/t21-,22+/m1/s1
InChIKeyHOYHHWFNFCWZDD-YADHBBJMSA-N
MW374.61 g/mol
LogP5.24
Rot. Bonds21

About (2S,3R)-2,4-di(nonoxy)butane-1,3-diol

(2S,3R)-2,4-di(nonoxy)butane-1,3-diol (PubChem CID 175531574) has the molecular formula C22H46O4 and a molecular weight of 374.61 g/mol. Its IUPAC name is (2S,3R)-2,4-di(nonoxy)butane-1,3-diol.

Molecular Properties

Compound Name(2S,3R)-2,4-di(nonoxy)butane-1,3-diol
PubChem CID175531574
Molecular FormulaC22H46O4
Molecular Weight374.61 g/mol
Exact Mass374.34
IUPAC Name(2S,3R)-2,4-di(nonoxy)butane-1,3-diol
SMILESCCCCCCCCCOC[C@@H](O)[C@H](CO)OCCCCCCCCC
InChIInChI=1S/C22H46O4/c1-3-5-7-9-11-13-15-17-25-20-21(24)22(19-23)26-18-16-14-12-10-8-6-4-2/h21-24H,3-20H2,1-2H3/t21-,22+/m1/s1
InChIKeyHOYHHWFNFCWZDD-YADHBBJMSA-N
XLogP5.24
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.61
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-butoxy-4-(2-butoxyethoxy)butane-1,3-diol
CID 91218180
(2S,3S,4S,5R)-2,5-di(nonoxy)hexane-1,3,4,6-tetrol
CID 175531662
4,5,6-tripentoxyhexane-1,2,3-triol
CID 88729253
3-hexadecoxy-2-tetradecoxypropan-1-ol
CID 57128111
(2S)-2-decoxy-3-[20-[(2S)-2-decoxy-3-hydroxypropoxy]icosoxy]propan-1-ol
CID 100932836
(2R)-3-hexadecoxy-2-octoxypropan-1-ol
CID 87800892
5-tetradecoxy-3-tridecoxypentane-1,2-diol
CID 122611763
2,3-dihexadecoxypropan-1-ol;phosphane
CID 174353548
3-hexadecoxy-2-octadecoxypropan-1-ol;phosphane
CID 174930808
3-[3-(2,3-dihydroxypropoxy)-1,4-dihexadecoxybutan-2-yl]oxypropane-1,2-diol
CID 11422688
(2S)-3-octadecoxypropane-1,2-diol
CID 10860876
3-dodecoxypentadecane-1,2-diol
CID 87070951

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2,4-di(nonoxy)butane-1,3-diol?
The IUPAC name of (2S,3R)-2,4-di(nonoxy)butane-1,3-diol (CID 175531574) is (2S,3R)-2,4-di(nonoxy)butane-1,3-diol.
What is the SMILES notation for (2S,3R)-2,4-di(nonoxy)butane-1,3-diol?
The canonical SMILES for (2S,3R)-2,4-di(nonoxy)butane-1,3-diol is CCCCCCCCCOC[C@@H](O)[C@H](CO)OCCCCCCCCC.
What is the InChIKey of (2S,3R)-2,4-di(nonoxy)butane-1,3-diol?
The InChIKey is HOYHHWFNFCWZDD-YADHBBJMSA-N. The full InChI is InChI=1S/C22H46O4/c1-3-5-7-9-11-13-15-17-25-20-21(24)22(19-23)26-18-16-14-12-10-8-6-4-2/h21-24H,3-20H2,1-2H3/t21-,22+/m1/s1.
What are the key properties of (2S,3R)-2,4-di(nonoxy)butane-1,3-diol?
(2S,3R)-2,4-di(nonoxy)butane-1,3-diol has a molecular weight of 374.61 g/mol, XLogP of 5.24, 21 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2,4-di(nonoxy)butane-1,3-diol is sourced from PubChem (CID 175531574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).