methyl (3S,4S,6S,10S)-4,6,10-triethyl-3,6-dihydroxytetradecanoate

C21H42O4 — CID 23247336

IUPACmethyl (3S,4S,6S,10S)-4,6,10-triethyl-3,6-dihydroxytetradecanoate
SMILESCCCC[C@H](CC)CCC[C@@](O)(CC)C[C@H](CC)[C@@H](O)CC(=O)OC
InChIInChI=1S/C21H42O4/c1-6-10-12-17(7-2)13-11-14-21(24,9-4)16-18(8-3)19(22)15-20(23)25-5/h17-19,22,24H,6-16H2,1-5H3/t17-,18-,19-,21-/m0/s1
InChIKeyPLLYKLHTYUIDHJ-IWFBPKFRSA-N
MW358.56 g/mol
LogP4.85
Rot. Bonds15

About methyl (3S,4S,6S,10S)-4,6,10-triethyl-3,6-dihydroxytetradecanoate

methyl (3S,4S,6S,10S)-4,6,10-triethyl-3,6-dihydroxytetradecanoate (PubChem CID 23247336) has the molecular formula C21H42O4 and a molecular weight of 358.56 g/mol. Its IUPAC name is methyl (3S,4S,6S,10S)-4,6,10-triethyl-3,6-dihydroxytetradecanoate.

Molecular Properties

Compound Namemethyl (3S,4S,6S,10S)-4,6,10-triethyl-3,6-dihydroxytetradecanoate
PubChem CID23247336
Molecular FormulaC21H42O4
Molecular Weight358.56 g/mol
Exact Mass358.31
IUPAC Namemethyl (3S,4S,6S,10S)-4,6,10-triethyl-3,6-dihydroxytetradecanoate
SMILESCCCC[C@H](CC)CCC[C@@](O)(CC)C[C@H](CC)[C@@H](O)CC(=O)OC
InChIInChI=1S/C21H42O4/c1-6-10-12-17(7-2)13-11-14-21(24,9-4)16-18(8-3)19(22)15-20(23)25-5/h17-19,22,24H,6-16H2,1-5H3/t17-,18-,19-,21-/m0/s1
InChIKeyPLLYKLHTYUIDHJ-IWFBPKFRSA-N
XLogP4.85
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.56
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (3R,4R,6S,8S)-8-[(1R)-1-chloroethyl]-4-ethyl-3,6-dihydroxy-6-methyldodecanoate
CID 45112621
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CID 154021576
2,4-diethyloctane-1,4-diol
CID 87744704
methyl 3-(2-ethylhexylsulfonyl)butanoate
CID 66114208
3,5-diethyloctane-3,6-diol
CID 87744706
3,5-diethyloctane-1,5-diol
CID 87743708
methyl (3S,5S)-3,5-dihydroxynonanoate
CID 101496571
methyl 4-ethyl-2-oxooctanoate
CID 87175100
4,6-diethylnonan-4-ol
CID 123321409
methyl 3-hydroxy-4-methylheptanoate
CID 14280456
3-ethylheptaneperoxoic acid
CID 54542102
[2-(2-ethylhexoxy)-2-oxoethyl]azanium
CID 163684998

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S,6S,10S)-4,6,10-triethyl-3,6-dihydroxytetradecanoate?
The IUPAC name of methyl (3S,4S,6S,10S)-4,6,10-triethyl-3,6-dihydroxytetradecanoate (CID 23247336) is methyl (3S,4S,6S,10S)-4,6,10-triethyl-3,6-dihydroxytetradecanoate.
What is the SMILES notation for methyl (3S,4S,6S,10S)-4,6,10-triethyl-3,6-dihydroxytetradecanoate?
The canonical SMILES for methyl (3S,4S,6S,10S)-4,6,10-triethyl-3,6-dihydroxytetradecanoate is CCCC[C@H](CC)CCC[C@@](O)(CC)C[C@H](CC)[C@@H](O)CC(=O)OC.
What is the InChIKey of methyl (3S,4S,6S,10S)-4,6,10-triethyl-3,6-dihydroxytetradecanoate?
The InChIKey is PLLYKLHTYUIDHJ-IWFBPKFRSA-N. The full InChI is InChI=1S/C21H42O4/c1-6-10-12-17(7-2)13-11-14-21(24,9-4)16-18(8-3)19(22)15-20(23)25-5/h17-19,22,24H,6-16H2,1-5H3/t17-,18-,19-,21-/m0/s1.
What are the key properties of methyl (3S,4S,6S,10S)-4,6,10-triethyl-3,6-dihydroxytetradecanoate?
methyl (3S,4S,6S,10S)-4,6,10-triethyl-3,6-dihydroxytetradecanoate has a molecular weight of 358.56 g/mol, XLogP of 4.85, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S,6S,10S)-4,6,10-triethyl-3,6-dihydroxytetradecanoate is sourced from PubChem (CID 23247336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).