tert-butyl (4R)-13-chloro-4-(hydroxymethyl)-4-methyltridecanoate

C19H37ClO3 — CID 134862279

IUPACtert-butyl (4R)-13-chloro-4-(hydroxymethyl)-4-methyltridecanoate
SMILESCC(C)(C)OC(=O)CC[C@](C)(CO)CCCCCCCCCCl
InChIInChI=1S/C19H37ClO3/c1-18(2,3)23-17(22)12-14-19(4,16-21)13-10-8-6-5-7-9-11-15-20/h21H,5-16H2,1-4H3/t19-/m1/s1
InChIKeyAWZCUHMVZNSYAF-LJQANCHMSA-N
MW348.96 g/mol
LogP5.47
Rot. Bonds13

About tert-butyl (4R)-13-chloro-4-(hydroxymethyl)-4-methyltridecanoate

tert-butyl (4R)-13-chloro-4-(hydroxymethyl)-4-methyltridecanoate (PubChem CID 134862279) has the molecular formula C19H37ClO3 and a molecular weight of 348.96 g/mol. Its IUPAC name is tert-butyl (4R)-13-chloro-4-(hydroxymethyl)-4-methyltridecanoate.

Molecular Properties

Compound Nametert-butyl (4R)-13-chloro-4-(hydroxymethyl)-4-methyltridecanoate
PubChem CID134862279
Molecular FormulaC19H37ClO3
Molecular Weight348.96 g/mol
Exact Mass348.24
IUPAC Nametert-butyl (4R)-13-chloro-4-(hydroxymethyl)-4-methyltridecanoate
SMILESCC(C)(C)OC(=O)CC[C@](C)(CO)CCCCCCCCCCl
InChIInChI=1S/C19H37ClO3/c1-18(2,3)23-17(22)12-14-19(4,16-21)13-10-8-6-5-7-9-11-15-20/h21H,5-16H2,1-4H3/t19-/m1/s1
InChIKeyAWZCUHMVZNSYAF-LJQANCHMSA-N
XLogP5.47
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.96
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 18-chlorooctadecanoate
CID 155896070
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CID 129086852
ditert-butyl pentanedioate
CID 3016405
tert-butyl 16-hydroxyhexadecanoate
CID 118542708
tert-butyl 6-hydroxy-6-methylheptanoate
CID 118561760
tert-butyl 14-(2-chloroethylamino)tetradecanoate
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CID 89305747
CID 89305747
2,2-difluoro-8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoic acid
CID 171560308
tert-butyl 7-amino-7-oxoheptanoate
CID 88902812
tert-butyl octacosanoate
CID 174872722
2-methyl-13-[(2-methylpropan-2-yl)oxy]-13-oxotridecane-2-sulfinic acid
CID 175497841

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-13-chloro-4-(hydroxymethyl)-4-methyltridecanoate?
The IUPAC name of tert-butyl (4R)-13-chloro-4-(hydroxymethyl)-4-methyltridecanoate (CID 134862279) is tert-butyl (4R)-13-chloro-4-(hydroxymethyl)-4-methyltridecanoate.
What is the SMILES notation for tert-butyl (4R)-13-chloro-4-(hydroxymethyl)-4-methyltridecanoate?
The canonical SMILES for tert-butyl (4R)-13-chloro-4-(hydroxymethyl)-4-methyltridecanoate is CC(C)(C)OC(=O)CC[C@](C)(CO)CCCCCCCCCCl.
What is the InChIKey of tert-butyl (4R)-13-chloro-4-(hydroxymethyl)-4-methyltridecanoate?
The InChIKey is AWZCUHMVZNSYAF-LJQANCHMSA-N. The full InChI is InChI=1S/C19H37ClO3/c1-18(2,3)23-17(22)12-14-19(4,16-21)13-10-8-6-5-7-9-11-15-20/h21H,5-16H2,1-4H3/t19-/m1/s1.
What are the key properties of tert-butyl (4R)-13-chloro-4-(hydroxymethyl)-4-methyltridecanoate?
tert-butyl (4R)-13-chloro-4-(hydroxymethyl)-4-methyltridecanoate has a molecular weight of 348.96 g/mol, XLogP of 5.47, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-13-chloro-4-(hydroxymethyl)-4-methyltridecanoate is sourced from PubChem (CID 134862279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).