(2S)-2-hex-5-enoxypentadecane-1,3-diol

C21H42O3 — CID 87317307

IUPAC(2S)-2-hex-5-enoxypentadecane-1,3-diol
SMILESC=CCCCCO[C@@H](CO)C(O)CCCCCCCCCCCC
InChIInChI=1S/C21H42O3/c1-3-5-7-9-10-11-12-13-14-15-17-20(23)21(19-22)24-18-16-8-6-4-2/h4,20-23H,2-3,5-19H2,1H3/t20?,21-/m0/s1
InChIKeyDSNZOMIDIUQEPM-LBAQZLPGSA-N
MW342.56 g/mol
LogP5.39
Rot. Bonds19

About (2S)-2-hex-5-enoxypentadecane-1,3-diol

(2S)-2-hex-5-enoxypentadecane-1,3-diol (PubChem CID 87317307) has the molecular formula C21H42O3 and a molecular weight of 342.56 g/mol. Its IUPAC name is (2S)-2-hex-5-enoxypentadecane-1,3-diol.

Molecular Properties

Compound Name(2S)-2-hex-5-enoxypentadecane-1,3-diol
PubChem CID87317307
Molecular FormulaC21H42O3
Molecular Weight342.56 g/mol
Exact Mass342.31
IUPAC Name(2S)-2-hex-5-enoxypentadecane-1,3-diol
SMILESC=CCCCCO[C@@H](CO)C(O)CCCCCCCCCCCC
InChIInChI=1S/C21H42O3/c1-3-5-7-9-10-11-12-13-14-15-17-20(23)21(19-22)24-18-16-8-6-4-2/h4,20-23H,2-3,5-19H2,1H3/t20?,21-/m0/s1
InChIKeyDSNZOMIDIUQEPM-LBAQZLPGSA-N
XLogP5.39
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.56
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-dodecoxypentadecane-1,2-diol
CID 87070951
5-(1,3-dihydroxynonadecan-2-yloxy)pentanoic acid
CID 87317009
(2R)-2-hex-5-enoxy-1-trityloxyundecan-3-ol
CID 67230401
(2R)-2-hex-5-enoxy-1-trityloxynonadecan-3-ol
CID 67229541
propane-1,3-diol;3-tetradecan-2-yloxypropan-1-ol;tetradec-1-ene
CID 161072377
(2S,3R)-2,4-di(nonoxy)butane-1,3-diol
CID 175531574
nonadec-18-en-7-ol
CID 54362965
(9S)-heptadec-1-en-9-ol
CID 86644250
(2S,3S,4S,5R)-2,5-di(nonoxy)hexane-1,3,4,6-tetrol
CID 175531662
octadec-1-ene;propane-1,2,3-triol
CID 87523216
5-tetradecoxy-3-tridecoxypentane-1,2-diol
CID 122611763
(9E)-nonadeca-9,18-diene-6,7-diol
CID 20847648

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hex-5-enoxypentadecane-1,3-diol?
The IUPAC name of (2S)-2-hex-5-enoxypentadecane-1,3-diol (CID 87317307) is (2S)-2-hex-5-enoxypentadecane-1,3-diol.
What is the SMILES notation for (2S)-2-hex-5-enoxypentadecane-1,3-diol?
The canonical SMILES for (2S)-2-hex-5-enoxypentadecane-1,3-diol is C=CCCCCO[C@@H](CO)C(O)CCCCCCCCCCCC.
What is the InChIKey of (2S)-2-hex-5-enoxypentadecane-1,3-diol?
The InChIKey is DSNZOMIDIUQEPM-LBAQZLPGSA-N. The full InChI is InChI=1S/C21H42O3/c1-3-5-7-9-10-11-12-13-14-15-17-20(23)21(19-22)24-18-16-8-6-4-2/h4,20-23H,2-3,5-19H2,1H3/t20?,21-/m0/s1.
What are the key properties of (2S)-2-hex-5-enoxypentadecane-1,3-diol?
(2S)-2-hex-5-enoxypentadecane-1,3-diol has a molecular weight of 342.56 g/mol, XLogP of 5.39, 19 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hex-5-enoxypentadecane-1,3-diol is sourced from PubChem (CID 87317307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).