[(2S,3R)-2,3,4-trihydroxybutyl] 4,8,12-trimethyltridec-3-enoate

C20H38O5 — CID 141302471

IUPAC[(2S,3R)-2,3,4-trihydroxybutyl] 4,8,12-trimethyltridec-3-enoate
SMILESCC(=CCC(=O)OC[C@H](O)[C@H](O)CO)CCCC(C)CCCC(C)C
InChIInChI=1S/C20H38O5/c1-15(2)7-5-8-16(3)9-6-10-17(4)11-12-20(24)25-14-19(23)18(22)13-21/h11,15-16,18-19,21-23H,5-10,12-14H2,1-4H3/t16?,18-,19+/m1/s1
InChIKeyKIULHYFEXQIXKM-VITQDTLGSA-N
MW358.52 g/mol
LogP3.21
Rot. Bonds14

About [(2S,3R)-2,3,4-trihydroxybutyl] 4,8,12-trimethyltridec-3-enoate

[(2S,3R)-2,3,4-trihydroxybutyl] 4,8,12-trimethyltridec-3-enoate (PubChem CID 141302471) has the molecular formula C20H38O5 and a molecular weight of 358.52 g/mol. Its IUPAC name is [(2S,3R)-2,3,4-trihydroxybutyl] 4,8,12-trimethyltridec-3-enoate.

Molecular Properties

Compound Name[(2S,3R)-2,3,4-trihydroxybutyl] 4,8,12-trimethyltridec-3-enoate
PubChem CID141302471
Molecular FormulaC20H38O5
Molecular Weight358.52 g/mol
Exact Mass358.27
IUPAC Name[(2S,3R)-2,3,4-trihydroxybutyl] 4,8,12-trimethyltridec-3-enoate
SMILESCC(=CCC(=O)OC[C@H](O)[C@H](O)CO)CCCC(C)CCCC(C)C
InChIInChI=1S/C20H38O5/c1-15(2)7-5-8-16(3)9-6-10-17(4)11-12-20(24)25-14-19(23)18(22)13-21/h11,15-16,18-19,21-23H,5-10,12-14H2,1-4H3/t16?,18-,19+/m1/s1
InChIKeyKIULHYFEXQIXKM-VITQDTLGSA-N
XLogP3.21
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.52
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,3-dihydroxypropyl (E)-4,8,12-trimethyltridec-3-enoate
CID 88939235
methyl 4,8,12,16-tetramethylheptadec-3-enoate
CID 86672626
(2R,3S)-4-(3,7,11,15-tetramethylhexadec-2-enoxy)butane-1,2,3-triol
CID 123911046
[(2S,3R)-2,3,4-trihydroxybutyl] 3,7,11,15-tetramethylhexadecanoate;hydrate
CID 86620073
(14E,19E)-2,6,10,14,20,24,28,32-octamethyltritriaconta-14,19-dien-17-one
CID 6272650
[(3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] (E)-5,9,13,17-tetramethyloctadec-4-enoate
CID 89051937
[(2S,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl] 3,7,11,15-tetramethylhexadec-2-enoate
CID 123691187
(3R,4S,5R)-3,4,5,6-tetrahydroxy-1-[(E)-3,7,11,15-tetramethylhexadec-2-enoxy]hexan-2-one
CID 89051911
[(Z)-3,7,11,15-tetramethylhexadec-2-enyl] (Z)-5,9,13,17-tetramethyloctadec-4-enoate
CID 24840687
methyl (E,9R,13R)-5,9,13,17-tetramethyloctadec-4-enoate
CID 24840684
bis[(7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] decanedioate
CID 173326109
1,3,4-trihydroxybutan-2-yl 5,9,13,17-tetramethyloctadecanoate
CID 175351730

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2,3,4-trihydroxybutyl] 4,8,12-trimethyltridec-3-enoate?
The IUPAC name of [(2S,3R)-2,3,4-trihydroxybutyl] 4,8,12-trimethyltridec-3-enoate (CID 141302471) is [(2S,3R)-2,3,4-trihydroxybutyl] 4,8,12-trimethyltridec-3-enoate.
What is the SMILES notation for [(2S,3R)-2,3,4-trihydroxybutyl] 4,8,12-trimethyltridec-3-enoate?
The canonical SMILES for [(2S,3R)-2,3,4-trihydroxybutyl] 4,8,12-trimethyltridec-3-enoate is CC(=CCC(=O)OC[C@H](O)[C@H](O)CO)CCCC(C)CCCC(C)C.
What is the InChIKey of [(2S,3R)-2,3,4-trihydroxybutyl] 4,8,12-trimethyltridec-3-enoate?
The InChIKey is KIULHYFEXQIXKM-VITQDTLGSA-N. The full InChI is InChI=1S/C20H38O5/c1-15(2)7-5-8-16(3)9-6-10-17(4)11-12-20(24)25-14-19(23)18(22)13-21/h11,15-16,18-19,21-23H,5-10,12-14H2,1-4H3/t16?,18-,19+/m1/s1.
What are the key properties of [(2S,3R)-2,3,4-trihydroxybutyl] 4,8,12-trimethyltridec-3-enoate?
[(2S,3R)-2,3,4-trihydroxybutyl] 4,8,12-trimethyltridec-3-enoate has a molecular weight of 358.52 g/mol, XLogP of 3.21, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2,3,4-trihydroxybutyl] 4,8,12-trimethyltridec-3-enoate is sourced from PubChem (CID 141302471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).