(7R,8R)-7,8-dichlorohexadecanoic acid

C16H30Cl2O2 — CID 98055141

IUPAC(7R,8R)-7,8-dichlorohexadecanoic acid
SMILESCCCCCCCC[C@@H](Cl)[C@H](Cl)CCCCCC(=O)O
InChIInChI=1S/C16H30Cl2O2/c1-2-3-4-5-6-8-11-14(17)15(18)12-9-7-10-13-16(19)20/h14-15H,2-13H2,1H3,(H,19,20)/t14-,15-/m1/s1
InChIKeyIWIVTQOROAIDTG-HUUCEWRRSA-N
MW325.32 g/mol
LogP5.99
Rot. Bonds14

About (7R,8R)-7,8-dichlorohexadecanoic acid

(7R,8R)-7,8-dichlorohexadecanoic acid (PubChem CID 98055141) has the molecular formula C16H30Cl2O2 and a molecular weight of 325.32 g/mol. Its IUPAC name is (7R,8R)-7,8-dichlorohexadecanoic acid.

Molecular Properties

Compound Name(7R,8R)-7,8-dichlorohexadecanoic acid
PubChem CID98055141
Molecular FormulaC16H30Cl2O2
Molecular Weight325.32 g/mol
Exact Mass324.16
IUPAC Name(7R,8R)-7,8-dichlorohexadecanoic acid
SMILESCCCCCCCC[C@@H](Cl)[C@H](Cl)CCCCCC(=O)O
InChIInChI=1S/C16H30Cl2O2/c1-2-3-4-5-6-8-11-14(17)15(18)12-9-7-10-13-16(19)20/h14-15H,2-13H2,1H3,(H,19,20)/t14-,15-/m1/s1
InChIKeyIWIVTQOROAIDTG-HUUCEWRRSA-N
XLogP5.99
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.32
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

(9R,10R)-9,10-dichlorotetradecanoic acid
CID 101341921
(9S,10S)-9-chloro-10-hydroxyoctadecanoic acid
CID 122201337
10-chloro-9-hydroxyoctadecanoic acid
CID 3014115
(9R,10S)-10-chloro-9-hydroxyoctadecanoic acid
CID 121231139
9-chloro-10-chlorosulfanyloctadecanoic acid
CID 71328773
23-pentylpentatetracontanedioic acid
CID 141048477
10-hexyloctadecanoic acid
CID 91174619
octadecanoic acid
CID 157075632
decanoic acid;heptanoic acid;nonanoic acid;octanoic acid
CID 163854999
hexadecane;hexadecanedioic acid
CID 159838474
decanoic acid;hexanedioic acid;nonanedioic acid
CID 161134683
bis(hexane);tetradecanoic acid
CID 173301731

Frequently Asked Questions

What is the IUPAC name of (7R,8R)-7,8-dichlorohexadecanoic acid?
The IUPAC name of (7R,8R)-7,8-dichlorohexadecanoic acid (CID 98055141) is (7R,8R)-7,8-dichlorohexadecanoic acid.
What is the SMILES notation for (7R,8R)-7,8-dichlorohexadecanoic acid?
The canonical SMILES for (7R,8R)-7,8-dichlorohexadecanoic acid is CCCCCCCC[C@@H](Cl)[C@H](Cl)CCCCCC(=O)O.
What is the InChIKey of (7R,8R)-7,8-dichlorohexadecanoic acid?
The InChIKey is IWIVTQOROAIDTG-HUUCEWRRSA-N. The full InChI is InChI=1S/C16H30Cl2O2/c1-2-3-4-5-6-8-11-14(17)15(18)12-9-7-10-13-16(19)20/h14-15H,2-13H2,1H3,(H,19,20)/t14-,15-/m1/s1.
What are the key properties of (7R,8R)-7,8-dichlorohexadecanoic acid?
(7R,8R)-7,8-dichlorohexadecanoic acid has a molecular weight of 325.32 g/mol, XLogP of 5.99, 14 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8R)-7,8-dichlorohexadecanoic acid is sourced from PubChem (CID 98055141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).