methyl (3R,4R,6S,8S)-8-[(1R)-1-chloroethyl]-4-ethyl-3,6-dihydroxy-6-methyldodecanoate

C18H35ClO4 — CID 45112621

IUPACmethyl (3R,4R,6S,8S)-8-[(1R)-1-chloroethyl]-4-ethyl-3,6-dihydroxy-6-methyldodecanoate
SMILESCCCC[C@@H](C[C@@](C)(O)C[C@@H](CC)[C@H](O)CC(=O)OC)[C@@H](C)Cl
InChIInChI=1S/C18H35ClO4/c1-6-8-9-15(13(3)19)12-18(4,22)11-14(7-2)16(20)10-17(21)23-5/h13-16,20,22H,6-12H2,1-5H3/t13-,14-,15+,16-,18+/m1/s1
InChIKeyCQJABTZRNDRLMJ-QFXBJFAPSA-N
MW350.93 g/mol
LogP3.90
Rot. Bonds12

About methyl (3R,4R,6S,8S)-8-[(1R)-1-chloroethyl]-4-ethyl-3,6-dihydroxy-6-methyldodecanoate

methyl (3R,4R,6S,8S)-8-[(1R)-1-chloroethyl]-4-ethyl-3,6-dihydroxy-6-methyldodecanoate (PubChem CID 45112621) has the molecular formula C18H35ClO4 and a molecular weight of 350.93 g/mol. Its IUPAC name is methyl (3R,4R,6S,8S)-8-[(1R)-1-chloroethyl]-4-ethyl-3,6-dihydroxy-6-methyldodecanoate.

Molecular Properties

Compound Namemethyl (3R,4R,6S,8S)-8-[(1R)-1-chloroethyl]-4-ethyl-3,6-dihydroxy-6-methyldodecanoate
PubChem CID45112621
Molecular FormulaC18H35ClO4
Molecular Weight350.93 g/mol
Exact Mass350.22
IUPAC Namemethyl (3R,4R,6S,8S)-8-[(1R)-1-chloroethyl]-4-ethyl-3,6-dihydroxy-6-methyldodecanoate
SMILESCCCC[C@@H](C[C@@](C)(O)C[C@@H](CC)[C@H](O)CC(=O)OC)[C@@H](C)Cl
InChIInChI=1S/C18H35ClO4/c1-6-8-9-15(13(3)19)12-18(4,22)11-14(7-2)16(20)10-17(21)23-5/h13-16,20,22H,6-12H2,1-5H3/t13-,14-,15+,16-,18+/m1/s1
InChIKeyCQJABTZRNDRLMJ-QFXBJFAPSA-N
XLogP3.90
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.93
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (3R,4R,6S,8S)-8-[(1R)-1-chloroethyl]-4-ethyl-3,6-dihydroxy-6-methyldodecanoate 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

methyl (3S,4S,6S,10S)-4,6,10-triethyl-3,6-dihydroxytetradecanoate
CID 23247336
methyl 3-hydroxy-4-methylheptanoate
CID 14280456
methyl (3R,4R,6S,8S)-4,8-diethyl-6-hydroxy-6-methyl-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydodecanoate
CID 23243023
methyl 4,5-dibutylnonanoate
CID 166001971
methyl (3S,5S)-3,5-dihydroxynonanoate
CID 101496571
methyl 3,3-dichloropropanoate
CID 522760
N-fluoro-2-hydroxyhexanamide
CID 174941191
methyl (3R)-3-amino-4-ethylhexanoate
CID 104941142
methyl 3-methylnonadecanoate
CID 71374081
dimethyl 2-hexan-2-ylbutanedioate
CID 6430902
4-O-methyl 1-O-(3-methylbutyl) 2-butylbutanedioate
CID 150144525
methyl 3-fluorononanoate
CID 57115724

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4R,6S,8S)-8-[(1R)-1-chloroethyl]-4-ethyl-3,6-dihydroxy-6-methyldodecanoate?
The IUPAC name of methyl (3R,4R,6S,8S)-8-[(1R)-1-chloroethyl]-4-ethyl-3,6-dihydroxy-6-methyldodecanoate (CID 45112621) is methyl (3R,4R,6S,8S)-8-[(1R)-1-chloroethyl]-4-ethyl-3,6-dihydroxy-6-methyldodecanoate.
What is the SMILES notation for methyl (3R,4R,6S,8S)-8-[(1R)-1-chloroethyl]-4-ethyl-3,6-dihydroxy-6-methyldodecanoate?
The canonical SMILES for methyl (3R,4R,6S,8S)-8-[(1R)-1-chloroethyl]-4-ethyl-3,6-dihydroxy-6-methyldodecanoate is CCCC[C@@H](C[C@@](C)(O)C[C@@H](CC)[C@H](O)CC(=O)OC)[C@@H](C)Cl.
What is the InChIKey of methyl (3R,4R,6S,8S)-8-[(1R)-1-chloroethyl]-4-ethyl-3,6-dihydroxy-6-methyldodecanoate?
The InChIKey is CQJABTZRNDRLMJ-QFXBJFAPSA-N. The full InChI is InChI=1S/C18H35ClO4/c1-6-8-9-15(13(3)19)12-18(4,22)11-14(7-2)16(20)10-17(21)23-5/h13-16,20,22H,6-12H2,1-5H3/t13-,14-,15+,16-,18+/m1/s1.
What are the key properties of methyl (3R,4R,6S,8S)-8-[(1R)-1-chloroethyl]-4-ethyl-3,6-dihydroxy-6-methyldodecanoate?
methyl (3R,4R,6S,8S)-8-[(1R)-1-chloroethyl]-4-ethyl-3,6-dihydroxy-6-methyldodecanoate has a molecular weight of 350.93 g/mol, XLogP of 3.90, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4R,6S,8S)-8-[(1R)-1-chloroethyl]-4-ethyl-3,6-dihydroxy-6-methyldodecanoate is sourced from PubChem (CID 45112621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).