(4S)-4-(1,2-dihydroxyethyl)-4-hydroxy-2-methylicosanoic acid

C23H46O5 — CID 87357312

IUPAC(4S)-4-(1,2-dihydroxyethyl)-4-hydroxy-2-methylicosanoic acid
SMILESCCCCCCCCCCCCCCCC[C@](O)(CC(C)C(=O)O)C(O)CO
InChIInChI=1S/C23H46O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(28,21(25)19-24)18-20(2)22(26)27/h20-21,24-25,28H,3-19H2,1-2H3,(H,26,27)/t20?,21?,23-/m0/s1
InChIKeyMTNKVBCVSOABTI-BBHUYCHWSA-N
MW402.62 g/mol
LogP5.05
Rot. Bonds20

About (4S)-4-(1,2-dihydroxyethyl)-4-hydroxy-2-methylicosanoic acid

(4S)-4-(1,2-dihydroxyethyl)-4-hydroxy-2-methylicosanoic acid (PubChem CID 87357312) has the molecular formula C23H46O5 and a molecular weight of 402.62 g/mol. Its IUPAC name is (4S)-4-(1,2-dihydroxyethyl)-4-hydroxy-2-methylicosanoic acid.

Molecular Properties

Compound Name(4S)-4-(1,2-dihydroxyethyl)-4-hydroxy-2-methylicosanoic acid
PubChem CID87357312
Molecular FormulaC23H46O5
Molecular Weight402.62 g/mol
Exact Mass402.33
IUPAC Name(4S)-4-(1,2-dihydroxyethyl)-4-hydroxy-2-methylicosanoic acid
SMILESCCCCCCCCCCCCCCCC[C@](O)(CC(C)C(=O)O)C(O)CO
InChIInChI=1S/C23H46O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(28,21(25)19-24)18-20(2)22(26)27/h20-21,24-25,28H,3-19H2,1-2H3,(H,26,27)/t20?,21?,23-/m0/s1
InChIKeyMTNKVBCVSOABTI-BBHUYCHWSA-N
XLogP5.05
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.62
LogP ≤ 55.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(1,2-dihydroxyethyl)-2-ethyl-4-hydroxyicosanoic acid
CID 87143584
2-hexadecylbutane-1,2,3,4-tetrol
CID 141012680
decanedioic acid;3-ethylnonane-1,2,3-triol
CID 90217377
3-pentylpentane-1,2,3,5-tetrol
CID 87502264
3-(1,2-dihydroxyethyl)-3-hydroxynonadecan-2-one
CID 54421569
3-decyltridecane-2,3-diol
CID 175905550
(12Z,15Z)-3-[(Z)-octadec-9-enyl]henicosa-12,15-diene-1,2,3-triol
CID 140658654
3-ethyl-2-methylnonan-3-ol
CID 65146597
8-pentylhexadecane-8,9-diol
CID 141007443
2-hexadecyl-2,3-dihydroxybutanedioic acid
CID 139894675
(2,3-dihydroxy-3-octylundecanoyl) 2,3-dihydroxy-3-octylundecanoate
CID 163230542
2-octadecylhenicosane-1,2,3-triol
CID 19002635

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(1,2-dihydroxyethyl)-4-hydroxy-2-methylicosanoic acid?
The IUPAC name of (4S)-4-(1,2-dihydroxyethyl)-4-hydroxy-2-methylicosanoic acid (CID 87357312) is (4S)-4-(1,2-dihydroxyethyl)-4-hydroxy-2-methylicosanoic acid.
What is the SMILES notation for (4S)-4-(1,2-dihydroxyethyl)-4-hydroxy-2-methylicosanoic acid?
The canonical SMILES for (4S)-4-(1,2-dihydroxyethyl)-4-hydroxy-2-methylicosanoic acid is CCCCCCCCCCCCCCCC[C@](O)(CC(C)C(=O)O)C(O)CO.
What is the InChIKey of (4S)-4-(1,2-dihydroxyethyl)-4-hydroxy-2-methylicosanoic acid?
The InChIKey is MTNKVBCVSOABTI-BBHUYCHWSA-N. The full InChI is InChI=1S/C23H46O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(28,21(25)19-24)18-20(2)22(26)27/h20-21,24-25,28H,3-19H2,1-2H3,(H,26,27)/t20?,21?,23-/m0/s1.
What are the key properties of (4S)-4-(1,2-dihydroxyethyl)-4-hydroxy-2-methylicosanoic acid?
(4S)-4-(1,2-dihydroxyethyl)-4-hydroxy-2-methylicosanoic acid has a molecular weight of 402.62 g/mol, XLogP of 5.05, 20 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(1,2-dihydroxyethyl)-4-hydroxy-2-methylicosanoic acid is sourced from PubChem (CID 87357312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).