2-ethyl-1-hexadecylcyclopropane-1-carboxylic acid

C22H42O2 — CID 57080968

IUPAC2-ethyl-1-hexadecylcyclopropane-1-carboxylic acid
SMILESCCCCCCCCCCCCCCCCC1(C(=O)O)CC1CC
InChIInChI=1S/C22H42O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(21(23)24)19-20(22)4-2/h20H,3-19H2,1-2H3,(H,23,24)
InChIKeyOQVDGOBZEYLBDB-UHFFFAOYSA-N
MW338.58 g/mol
LogP7.36
Rot. Bonds17

About 2-ethyl-1-hexadecylcyclopropane-1-carboxylic acid

2-ethyl-1-hexadecylcyclopropane-1-carboxylic acid (PubChem CID 57080968) has the molecular formula C22H42O2 and a molecular weight of 338.58 g/mol. Its IUPAC name is 2-ethyl-1-hexadecylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-1-hexadecylcyclopropane-1-carboxylic acid
PubChem CID57080968
Molecular FormulaC22H42O2
Molecular Weight338.58 g/mol
Exact Mass338.32
IUPAC Name2-ethyl-1-hexadecylcyclopropane-1-carboxylic acid
SMILESCCCCCCCCCCCCCCCCC1(C(=O)O)CC1CC
InChIInChI=1S/C22H42O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(21(23)24)19-20(22)4-2/h20H,3-19H2,1-2H3,(H,23,24)
InChIKeyOQVDGOBZEYLBDB-UHFFFAOYSA-N
XLogP7.36
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.58
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-hexadecylcyclopropane-1-carboxylic acid?
The IUPAC name of 2-ethyl-1-hexadecylcyclopropane-1-carboxylic acid (CID 57080968) is 2-ethyl-1-hexadecylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-ethyl-1-hexadecylcyclopropane-1-carboxylic acid?
The canonical SMILES for 2-ethyl-1-hexadecylcyclopropane-1-carboxylic acid is CCCCCCCCCCCCCCCCC1(C(=O)O)CC1CC.
What is the InChIKey of 2-ethyl-1-hexadecylcyclopropane-1-carboxylic acid?
The InChIKey is OQVDGOBZEYLBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(21(23)24)19-20(22)4-2/h20H,3-19H2,1-2H3,(H,23,24).
What are the key properties of 2-ethyl-1-hexadecylcyclopropane-1-carboxylic acid?
2-ethyl-1-hexadecylcyclopropane-1-carboxylic acid has a molecular weight of 338.58 g/mol, XLogP of 7.36, 17 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-hexadecylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 57080968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).