acetyl chloride;cycloheptane;cycloheptanecarboxylic acid

C17H31ClO3 — CID 157332858

IUPACacetyl chloride;cycloheptane;cycloheptanecarboxylic acid
SMILESC1CCCCCC1.CC(=O)Cl.O=C(O)C1CCCCCC1
InChIInChI=1S/C8H14O2.C7H14.C2H3ClO/c9-8(10)7-5-3-1-2-4-6-7;1-2-4-6-7-5-3-1;1-2(3)4/h7H,1-6H2,(H,9,10);1-7H2;1H3
InChIKeyBFMKUZFNUIJXET-UHFFFAOYSA-N
MW318.89 g/mol
LogP5.54
Rot. Bonds1

About acetyl chloride;cycloheptane;cycloheptanecarboxylic acid

acetyl chloride;cycloheptane;cycloheptanecarboxylic acid (PubChem CID 157332858) has the molecular formula C17H31ClO3 and a molecular weight of 318.89 g/mol. Its IUPAC name is acetyl chloride;cycloheptane;cycloheptanecarboxylic acid.

Molecular Properties

Compound Nameacetyl chloride;cycloheptane;cycloheptanecarboxylic acid
PubChem CID157332858
Molecular FormulaC17H31ClO3
Molecular Weight318.89 g/mol
Exact Mass318.20
IUPAC Nameacetyl chloride;cycloheptane;cycloheptanecarboxylic acid
SMILESC1CCCCCC1.CC(=O)Cl.O=C(O)C1CCCCCC1
InChIInChI=1S/C8H14O2.C7H14.C2H3ClO/c9-8(10)7-5-3-1-2-4-6-7;1-2-4-6-7-5-3-1;1-2(3)4/h7H,1-6H2,(H,9,10);1-7H2;1H3
InChIKeyBFMKUZFNUIJXET-UHFFFAOYSA-N
XLogP5.54
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.89
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

chloromethane;cyclohexanecarboxylic acid
CID 160928112
cyclotetracosanecarboxylic acid
CID 176986816
cyclooctadecane-1,7,13-tricarboxylic acid
CID 10715056
cyclohexanecarboxylic acid
CID 11286469
cycloheptanecarboxylic acid;indigane
CID 173230239
cyclohexanecarboxylic acid;octahydrate
CID 175413747
cyclohexanecarboxylic acid;trihydrochloride
CID 67185988
CID 53471629
CID 53471629
cyclopentanecarboxylic acid
CID 18840
lithium;cyclooctanecarboxylic acid;hydride
CID 173424430
cyclopentanecarboxylic acid;indigane
CID 173230713
cyclohexanecarboxylic acid;4-methylcyclohexane-1-carboxylic acid
CID 66625513

Frequently Asked Questions

What is the IUPAC name of acetyl chloride;cycloheptane;cycloheptanecarboxylic acid?
The IUPAC name of acetyl chloride;cycloheptane;cycloheptanecarboxylic acid (CID 157332858) is acetyl chloride;cycloheptane;cycloheptanecarboxylic acid.
What is the SMILES notation for acetyl chloride;cycloheptane;cycloheptanecarboxylic acid?
The canonical SMILES for acetyl chloride;cycloheptane;cycloheptanecarboxylic acid is C1CCCCCC1.CC(=O)Cl.O=C(O)C1CCCCCC1.
What is the InChIKey of acetyl chloride;cycloheptane;cycloheptanecarboxylic acid?
The InChIKey is BFMKUZFNUIJXET-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2.C7H14.C2H3ClO/c9-8(10)7-5-3-1-2-4-6-7;1-2-4-6-7-5-3-1;1-2(3)4/h7H,1-6H2,(H,9,10);1-7H2;1H3.
What are the key properties of acetyl chloride;cycloheptane;cycloheptanecarboxylic acid?
acetyl chloride;cycloheptane;cycloheptanecarboxylic acid has a molecular weight of 318.89 g/mol, XLogP of 5.54, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl chloride;cycloheptane;cycloheptanecarboxylic acid is sourced from PubChem (CID 157332858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).