4,7,8,12,14-pentachloro-2-propylhexadecanoic acid

C19H33Cl5O2 — CID 172773066

IUPAC4,7,8,12,14-pentachloro-2-propylhexadecanoic acid
SMILESCCCC(CC(Cl)CCC(Cl)C(Cl)CCCC(Cl)CC(Cl)CC)C(=O)O
InChIInChI=1S/C19H33Cl5O2/c1-3-6-13(19(25)26)11-16(22)9-10-18(24)17(23)8-5-7-15(21)12-14(20)4-2/h13-18H,3-12H2,1-2H3,(H,25,26)
InChIKeyNFJPSUJPYQAOSB-UHFFFAOYSA-N
MW470.74 g/mol
LogP7.66
Rot. Bonds16

About 4,7,8,12,14-pentachloro-2-propylhexadecanoic acid

4,7,8,12,14-pentachloro-2-propylhexadecanoic acid (PubChem CID 172773066) has the molecular formula C19H33Cl5O2 and a molecular weight of 470.74 g/mol. Its IUPAC name is 4,7,8,12,14-pentachloro-2-propylhexadecanoic acid.

Molecular Properties

Compound Name4,7,8,12,14-pentachloro-2-propylhexadecanoic acid
PubChem CID172773066
Molecular FormulaC19H33Cl5O2
Molecular Weight470.74 g/mol
Exact Mass468.09
IUPAC Name4,7,8,12,14-pentachloro-2-propylhexadecanoic acid
SMILESCCCC(CC(Cl)CCC(Cl)C(Cl)CCCC(Cl)CC(Cl)CC)C(=O)O
InChIInChI=1S/C19H33Cl5O2/c1-3-6-13(19(25)26)11-16(22)9-10-18(24)17(23)8-5-7-15(21)12-14(20)4-2/h13-18H,3-12H2,1-2H3,(H,25,26)
InChIKeyNFJPSUJPYQAOSB-UHFFFAOYSA-N
XLogP7.66
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.74
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2,11-dioctyldodecanedioic acid
CID 142760417
2-ethyl-6-propylheptanedioic acid
CID 154140899
2-ethylpentanoic acid
CID 158993232
2-ethylpentanoic acid
CID 30020
(2R)-2-amino-4-(3-chlorohexyl)pentanedioic acid
CID 175027829
(2S,4R)-4-carbamoyl-2-propylhexanoic acid
CID 59815875
6,8-dichloro-2-ethyloctanoic acid
CID 52982812
5-chloro-2-ethylpentanoic acid
CID 55301111
phosphane;2-propylhexanoic acid
CID 87429538
2-nonyl-4-tridecylpentanedioic acid
CID 87929882
λ2-stannane;2-propylhexanoic acid
CID 174232814
disodium;hydride;hydron;bis(2-propylpentanoic acid)
CID 173312027

Frequently Asked Questions

What is the IUPAC name of 4,7,8,12,14-pentachloro-2-propylhexadecanoic acid?
The IUPAC name of 4,7,8,12,14-pentachloro-2-propylhexadecanoic acid (CID 172773066) is 4,7,8,12,14-pentachloro-2-propylhexadecanoic acid.
What is the SMILES notation for 4,7,8,12,14-pentachloro-2-propylhexadecanoic acid?
The canonical SMILES for 4,7,8,12,14-pentachloro-2-propylhexadecanoic acid is CCCC(CC(Cl)CCC(Cl)C(Cl)CCCC(Cl)CC(Cl)CC)C(=O)O.
What is the InChIKey of 4,7,8,12,14-pentachloro-2-propylhexadecanoic acid?
The InChIKey is NFJPSUJPYQAOSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33Cl5O2/c1-3-6-13(19(25)26)11-16(22)9-10-18(24)17(23)8-5-7-15(21)12-14(20)4-2/h13-18H,3-12H2,1-2H3,(H,25,26).
What are the key properties of 4,7,8,12,14-pentachloro-2-propylhexadecanoic acid?
4,7,8,12,14-pentachloro-2-propylhexadecanoic acid has a molecular weight of 470.74 g/mol, XLogP of 7.66, 16 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7,8,12,14-pentachloro-2-propylhexadecanoic acid is sourced from PubChem (CID 172773066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).