2,2,3,3,4-pentachlorooctadecanoic acid

C18H31Cl5O2 — CID 54294566

IUPAC2,2,3,3,4-pentachlorooctadecanoic acid
SMILESCCCCCCCCCCCCCCC(Cl)C(Cl)(Cl)C(Cl)(Cl)C(=O)O
InChIInChI=1S/C18H31Cl5O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(19)17(20,21)18(22,23)16(24)25/h15H,2-14H2,1H3,(H,24,25)
InChIKeyRZWQBNISHBXYDW-UHFFFAOYSA-N
MW456.71 g/mol
LogP8.12
Rot. Bonds16

About 2,2,3,3,4-pentachlorooctadecanoic acid

2,2,3,3,4-pentachlorooctadecanoic acid (PubChem CID 54294566) has the molecular formula C18H31Cl5O2 and a molecular weight of 456.71 g/mol. Its IUPAC name is 2,2,3,3,4-pentachlorooctadecanoic acid.

Molecular Properties

Compound Name2,2,3,3,4-pentachlorooctadecanoic acid
PubChem CID54294566
Molecular FormulaC18H31Cl5O2
Molecular Weight456.71 g/mol
Exact Mass454.08
IUPAC Name2,2,3,3,4-pentachlorooctadecanoic acid
SMILESCCCCCCCCCCCCCCC(Cl)C(Cl)(Cl)C(Cl)(Cl)C(=O)O
InChIInChI=1S/C18H31Cl5O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(19)17(20,21)18(22,23)16(24)25/h15H,2-14H2,1H3,(H,24,25)
InChIKeyRZWQBNISHBXYDW-UHFFFAOYSA-N
XLogP8.12
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.71
LogP ≤ 58.12
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

sodium 2,2,3,3,4-pentachlorooctadecanoate
CID 170848829
2,2,3,3-tetrachlorodecanoic acid
CID 91357107
2,2-dichloro-3-tetradecylbutanedioic acid
CID 88834391
2,2,3,3,4,4,5-heptachlorodecan-1-ol
CID 141280857
1,1,2-trichlorooctan-1-amine
CID 122585426
2,2,3-trichloroheptane-1,1,1-triol
CID 118276338
2-hexadecyl-3-octadecylbutanedioic acid
CID 21183607
3-chloro-2,2-dimethylhexadecane
CID 63461295
2,3-di(icosyl)butanedioic acid
CID 140519407
1,1,1,2,2,3-hexabromo-3,4-dichlorododecane
CID 88623568
2-(1,1-dichloropropyl)octanoic acid
CID 87667649
calcium bis(2,3-dichloro-2-phenyloctadecanoate)
CID 158890441

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4-pentachlorooctadecanoic acid?
The IUPAC name of 2,2,3,3,4-pentachlorooctadecanoic acid (CID 54294566) is 2,2,3,3,4-pentachlorooctadecanoic acid.
What is the SMILES notation for 2,2,3,3,4-pentachlorooctadecanoic acid?
The canonical SMILES for 2,2,3,3,4-pentachlorooctadecanoic acid is CCCCCCCCCCCCCCC(Cl)C(Cl)(Cl)C(Cl)(Cl)C(=O)O.
What is the InChIKey of 2,2,3,3,4-pentachlorooctadecanoic acid?
The InChIKey is RZWQBNISHBXYDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31Cl5O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(19)17(20,21)18(22,23)16(24)25/h15H,2-14H2,1H3,(H,24,25).
What are the key properties of 2,2,3,3,4-pentachlorooctadecanoic acid?
2,2,3,3,4-pentachlorooctadecanoic acid has a molecular weight of 456.71 g/mol, XLogP of 8.12, 16 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4-pentachlorooctadecanoic acid is sourced from PubChem (CID 54294566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).