3,7,7-trimethylcycloundecane-1-carbonyl chloride

C15H27ClO — CID 130223944

IUPAC3,7,7-trimethylcycloundecane-1-carbonyl chloride
SMILESCC1CCCC(C)(C)CCCCC(C(=O)Cl)C1
InChIInChI=1S/C15H27ClO/c1-12-7-6-10-15(2,3)9-5-4-8-13(11-12)14(16)17/h12-13H,4-11H2,1-3H3
InChIKeyCKIIWTPTFGNVJZ-UHFFFAOYSA-N
MW258.83 g/mol
LogP5.16
Rot. Bonds1

About 3,7,7-trimethylcycloundecane-1-carbonyl chloride

3,7,7-trimethylcycloundecane-1-carbonyl chloride (PubChem CID 130223944) has the molecular formula C15H27ClO and a molecular weight of 258.83 g/mol. Its IUPAC name is 3,7,7-trimethylcycloundecane-1-carbonyl chloride.

Molecular Properties

Compound Name3,7,7-trimethylcycloundecane-1-carbonyl chloride
PubChem CID130223944
Molecular FormulaC15H27ClO
Molecular Weight258.83 g/mol
Exact Mass258.18
IUPAC Name3,7,7-trimethylcycloundecane-1-carbonyl chloride
SMILESCC1CCCC(C)(C)CCCCC(C(=O)Cl)C1
InChIInChI=1S/C15H27ClO/c1-12-7-6-10-15(2,3)9-5-4-8-13(11-12)14(16)17/h12-13H,4-11H2,1-3H3
InChIKeyCKIIWTPTFGNVJZ-UHFFFAOYSA-N
XLogP5.16
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500258.83
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,7,7-trimethylcycloundecane-1-carbonyl chloride?
The IUPAC name of 3,7,7-trimethylcycloundecane-1-carbonyl chloride (CID 130223944) is 3,7,7-trimethylcycloundecane-1-carbonyl chloride.
What is the SMILES notation for 3,7,7-trimethylcycloundecane-1-carbonyl chloride?
The canonical SMILES for 3,7,7-trimethylcycloundecane-1-carbonyl chloride is CC1CCCC(C)(C)CCCCC(C(=O)Cl)C1.
What is the InChIKey of 3,7,7-trimethylcycloundecane-1-carbonyl chloride?
The InChIKey is CKIIWTPTFGNVJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27ClO/c1-12-7-6-10-15(2,3)9-5-4-8-13(11-12)14(16)17/h12-13H,4-11H2,1-3H3.
What are the key properties of 3,7,7-trimethylcycloundecane-1-carbonyl chloride?
3,7,7-trimethylcycloundecane-1-carbonyl chloride has a molecular weight of 258.83 g/mol, XLogP of 5.16, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,7-trimethylcycloundecane-1-carbonyl chloride is sourced from PubChem (CID 130223944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).