(2R,3S)-4-(3,7,11,15-tetramethylhexadec-2-enoxy)butane-1,2,3-triol

C24H48O4 — CID 123911046

IUPAC(2R,3S)-4-(3,7,11,15-tetramethylhexadec-2-enoxy)butane-1,2,3-triol
SMILESCC(=CCOC[C@H](O)[C@H](O)CO)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C24H48O4/c1-19(2)9-6-10-20(3)11-7-12-21(4)13-8-14-22(5)15-16-28-18-24(27)23(26)17-25/h15,19-21,23-27H,6-14,16-18H2,1-5H3/t20?,21?,23-,24+/m1/s1
InChIKeyKEVFCAFDEVMPKZ-CGSZWWBZSA-N
MW400.64 g/mol
LogP5.10
Rot. Bonds18

About (2R,3S)-4-(3,7,11,15-tetramethylhexadec-2-enoxy)butane-1,2,3-triol

(2R,3S)-4-(3,7,11,15-tetramethylhexadec-2-enoxy)butane-1,2,3-triol (PubChem CID 123911046) has the molecular formula C24H48O4 and a molecular weight of 400.64 g/mol. Its IUPAC name is (2R,3S)-4-(3,7,11,15-tetramethylhexadec-2-enoxy)butane-1,2,3-triol.

Molecular Properties

Compound Name(2R,3S)-4-(3,7,11,15-tetramethylhexadec-2-enoxy)butane-1,2,3-triol
PubChem CID123911046
Molecular FormulaC24H48O4
Molecular Weight400.64 g/mol
Exact Mass400.36
IUPAC Name(2R,3S)-4-(3,7,11,15-tetramethylhexadec-2-enoxy)butane-1,2,3-triol
SMILESCC(=CCOC[C@H](O)[C@H](O)CO)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C24H48O4/c1-19(2)9-6-10-20(3)11-7-12-21(4)13-8-14-22(5)15-16-28-18-24(27)23(26)17-25/h15,19-21,23-27H,6-14,16-18H2,1-5H3/t20?,21?,23-,24+/m1/s1
InChIKeyKEVFCAFDEVMPKZ-CGSZWWBZSA-N
XLogP5.10
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.64
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R,3S)-4-(3,7,11,15-tetramethylhexadec-2-enoxy)butane-1,2,3-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,4S,5R)-3,4,5,6-tetrahydroxy-1-[(E)-3,7,11,15-tetramethylhexadec-2-enoxy]hexan-2-one
CID 89051911
[(2S,3R)-2,3,4-trihydroxybutyl] 4,8,12-trimethyltridec-3-enoate
CID 141302471
(2R,3S,4S)-5-[(E)-5,9,13-trimethyltetradec-4-enoxy]pentane-1,2,3,4-tetrol
CID 89051803
(2R,3R,4R,5R)-6-[(E)-5,9,13-trimethyltetradec-4-enoxy]hexane-1,2,3,4,5-pentol
CID 89051859
3-[(7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propan-1-amine
CID 154265391
(E)-3,7,11,15-tetramethyl(2,5,6,9,10,13,14-13C7)hexadec-2-en-1-ol
CID 10638184
CID 160640482
CID 160640482
(E)-3,7,11,15,20,24,28-heptamethylnonacos-2-en-1-ol
CID 174796442
3-(5,9,13-trimethyltetradec-4-enoxy)propane-1,2-diol
CID 75995743
(2S,3S,4S,5R)-6-[(E)-2,6,10,14-tetramethylpentadec-1-enoxy]hexane-1,2,3,4,5-pentol
CID 173483496
2,3-bis(3,7,11,15-tetramethylhexadec-2-enoxy)propyl dihydrogen phosphate
CID 91326910
(2S)-6,10,14,18-tetramethylnonadeca-5,7,9-triene-1,2,3-triol
CID 129137162

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-4-(3,7,11,15-tetramethylhexadec-2-enoxy)butane-1,2,3-triol?
The IUPAC name of (2R,3S)-4-(3,7,11,15-tetramethylhexadec-2-enoxy)butane-1,2,3-triol (CID 123911046) is (2R,3S)-4-(3,7,11,15-tetramethylhexadec-2-enoxy)butane-1,2,3-triol.
What is the SMILES notation for (2R,3S)-4-(3,7,11,15-tetramethylhexadec-2-enoxy)butane-1,2,3-triol?
The canonical SMILES for (2R,3S)-4-(3,7,11,15-tetramethylhexadec-2-enoxy)butane-1,2,3-triol is CC(=CCOC[C@H](O)[C@H](O)CO)CCCC(C)CCCC(C)CCCC(C)C.
What is the InChIKey of (2R,3S)-4-(3,7,11,15-tetramethylhexadec-2-enoxy)butane-1,2,3-triol?
The InChIKey is KEVFCAFDEVMPKZ-CGSZWWBZSA-N. The full InChI is InChI=1S/C24H48O4/c1-19(2)9-6-10-20(3)11-7-12-21(4)13-8-14-22(5)15-16-28-18-24(27)23(26)17-25/h15,19-21,23-27H,6-14,16-18H2,1-5H3/t20?,21?,23-,24+/m1/s1.
What are the key properties of (2R,3S)-4-(3,7,11,15-tetramethylhexadec-2-enoxy)butane-1,2,3-triol?
(2R,3S)-4-(3,7,11,15-tetramethylhexadec-2-enoxy)butane-1,2,3-triol has a molecular weight of 400.64 g/mol, XLogP of 5.10, 18 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-4-(3,7,11,15-tetramethylhexadec-2-enoxy)butane-1,2,3-triol is sourced from PubChem (CID 123911046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).