(15S)-2,2,15-trichloro-3,3,14,14-tetramethylhexadecanedioic acid

C20H35Cl3O4 — CID 129405751

IUPAC(15S)-2,2,15-trichloro-3,3,14,14-tetramethylhexadecanedioic acid
SMILESCC(C)(CCCCCCCCCCC(C)(C)C(Cl)(Cl)C(=O)O)[C@H](Cl)C(=O)O
InChIInChI=1S/C20H35Cl3O4/c1-18(2,15(21)16(24)25)13-11-9-7-5-6-8-10-12-14-19(3,4)20(22,23)17(26)27/h15H,5-14H2,1-4H3,(H,24,25)(H,26,27)/t15-/m1/s1
InChIKeyYUXDOTSZQFOXLC-OAHLLOKOSA-N
MW445.86 g/mol
LogP6.89
Rot. Bonds15

About (15S)-2,2,15-trichloro-3,3,14,14-tetramethylhexadecanedioic acid

(15S)-2,2,15-trichloro-3,3,14,14-tetramethylhexadecanedioic acid (PubChem CID 129405751) has the molecular formula C20H35Cl3O4 and a molecular weight of 445.86 g/mol. Its IUPAC name is (15S)-2,2,15-trichloro-3,3,14,14-tetramethylhexadecanedioic acid.

Molecular Properties

Compound Name(15S)-2,2,15-trichloro-3,3,14,14-tetramethylhexadecanedioic acid
PubChem CID129405751
Molecular FormulaC20H35Cl3O4
Molecular Weight445.86 g/mol
Exact Mass444.16
IUPAC Name(15S)-2,2,15-trichloro-3,3,14,14-tetramethylhexadecanedioic acid
SMILESCC(C)(CCCCCCCCCCC(C)(C)C(Cl)(Cl)C(=O)O)[C@H](Cl)C(=O)O
InChIInChI=1S/C20H35Cl3O4/c1-18(2,15(21)16(24)25)13-11-9-7-5-6-8-10-12-14-19(3,4)20(22,23)17(26)27/h15H,5-14H2,1-4H3,(H,24,25)(H,26,27)/t15-/m1/s1
InChIKeyYUXDOTSZQFOXLC-OAHLLOKOSA-N
XLogP6.89
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.86
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

2-(2-methyltridecan-2-yl)propanedioic acid
CID 88734805
2,2,3,3-tetrachlorodecanoic acid
CID 91357107
8-chloro-2,2-dimethyloctanoic acid
CID 88681870
(2R,15S)-2-fluoro-15-hydroxy-3,3,14,14-tetramethylhexadecanedioic acid
CID 129405762
2-ethyl-3,3-dimethyltetradecanoic acid
CID 175257487
2,2,3,3-tetramethylheptadecanoic acid
CID 54420506
2-methyl-2-(2-methylnonan-2-yl)propanedioic acid
CID 175181388
2,2,3-trichloro-3-methylbutanoic acid
CID 54283694
2-bromo-2-chlorooctadecanoic acid
CID 154381060
18-hydroxy-2,2-dimethyloctadecanoic acid
CID 12988628
(1-carboxy-2,2-dimethylhexadecyl)-trimethylazanium
CID 20538026
2,2,3,3,4-pentachlorooctadecanoic acid
CID 54294566

Frequently Asked Questions

What is the IUPAC name of (15S)-2,2,15-trichloro-3,3,14,14-tetramethylhexadecanedioic acid?
The IUPAC name of (15S)-2,2,15-trichloro-3,3,14,14-tetramethylhexadecanedioic acid (CID 129405751) is (15S)-2,2,15-trichloro-3,3,14,14-tetramethylhexadecanedioic acid.
What is the SMILES notation for (15S)-2,2,15-trichloro-3,3,14,14-tetramethylhexadecanedioic acid?
The canonical SMILES for (15S)-2,2,15-trichloro-3,3,14,14-tetramethylhexadecanedioic acid is CC(C)(CCCCCCCCCCC(C)(C)C(Cl)(Cl)C(=O)O)[C@H](Cl)C(=O)O.
What is the InChIKey of (15S)-2,2,15-trichloro-3,3,14,14-tetramethylhexadecanedioic acid?
The InChIKey is YUXDOTSZQFOXLC-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H35Cl3O4/c1-18(2,15(21)16(24)25)13-11-9-7-5-6-8-10-12-14-19(3,4)20(22,23)17(26)27/h15H,5-14H2,1-4H3,(H,24,25)(H,26,27)/t15-/m1/s1.
What are the key properties of (15S)-2,2,15-trichloro-3,3,14,14-tetramethylhexadecanedioic acid?
(15S)-2,2,15-trichloro-3,3,14,14-tetramethylhexadecanedioic acid has a molecular weight of 445.86 g/mol, XLogP of 6.89, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (15S)-2,2,15-trichloro-3,3,14,14-tetramethylhexadecanedioic acid is sourced from PubChem (CID 129405751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).