(9R,10R)-9,10-dichlorotetradecanoic acid

C14H26Cl2O2 — CID 101341921

IUPAC(9R,10R)-9,10-dichlorotetradecanoic acid
SMILESCCCC[C@@H](Cl)[C@H](Cl)CCCCCCCC(=O)O
InChIInChI=1S/C14H26Cl2O2/c1-2-3-9-12(15)13(16)10-7-5-4-6-8-11-14(17)18/h12-13H,2-11H2,1H3,(H,17,18)/t12-,13-/m1/s1
InChIKeyNQMMDRBANKBOQK-CHWSQXEVSA-N
MW297.27 g/mol
LogP5.21
Rot. Bonds12

About (9R,10R)-9,10-dichlorotetradecanoic acid

(9R,10R)-9,10-dichlorotetradecanoic acid (PubChem CID 101341921) has the molecular formula C14H26Cl2O2 and a molecular weight of 297.27 g/mol. Its IUPAC name is (9R,10R)-9,10-dichlorotetradecanoic acid.

Molecular Properties

Compound Name(9R,10R)-9,10-dichlorotetradecanoic acid
PubChem CID101341921
Molecular FormulaC14H26Cl2O2
Molecular Weight297.27 g/mol
Exact Mass296.13
IUPAC Name(9R,10R)-9,10-dichlorotetradecanoic acid
SMILESCCCC[C@@H](Cl)[C@H](Cl)CCCCCCCC(=O)O
InChIInChI=1S/C14H26Cl2O2/c1-2-3-9-12(15)13(16)10-7-5-4-6-8-11-14(17)18/h12-13H,2-11H2,1H3,(H,17,18)/t12-,13-/m1/s1
InChIKeyNQMMDRBANKBOQK-CHWSQXEVSA-N
XLogP5.21
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.27
LogP ≤ 55.21
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

(7R,8R)-7,8-dichlorohexadecanoic acid
CID 98055141
(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
7-aminoundecanoic acid
CID 87457372
21-hydroxypentacosanoic acid
CID 169277058
9-chloro-10-chlorosulfanyloctadecanoic acid
CID 71328773
15-chlorooctadecanoic acid
CID 101278160
3-chloroheptane;hexanedioic acid
CID 175529781
23-pentylpentatetracontanedioic acid
CID 141048477
10-hexyloctadecanoic acid
CID 91174619
2-butyloctanoic acid;dodecanoic acid
CID 88793942

Frequently Asked Questions

What is the IUPAC name of (9R,10R)-9,10-dichlorotetradecanoic acid?
The IUPAC name of (9R,10R)-9,10-dichlorotetradecanoic acid (CID 101341921) is (9R,10R)-9,10-dichlorotetradecanoic acid.
What is the SMILES notation for (9R,10R)-9,10-dichlorotetradecanoic acid?
The canonical SMILES for (9R,10R)-9,10-dichlorotetradecanoic acid is CCCC[C@@H](Cl)[C@H](Cl)CCCCCCCC(=O)O.
What is the InChIKey of (9R,10R)-9,10-dichlorotetradecanoic acid?
The InChIKey is NQMMDRBANKBOQK-CHWSQXEVSA-N. The full InChI is InChI=1S/C14H26Cl2O2/c1-2-3-9-12(15)13(16)10-7-5-4-6-8-11-14(17)18/h12-13H,2-11H2,1H3,(H,17,18)/t12-,13-/m1/s1.
What are the key properties of (9R,10R)-9,10-dichlorotetradecanoic acid?
(9R,10R)-9,10-dichlorotetradecanoic acid has a molecular weight of 297.27 g/mol, XLogP of 5.21, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,10R)-9,10-dichlorotetradecanoic acid is sourced from PubChem (CID 101341921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).