(3S,4R)-3,4-diethyltricyclo[4.2.1.02,5]non-7-ene-3-carbonyl chloride

C14H19ClO — CID 132501482

IUPAC(3S,4R)-3,4-diethyltricyclo[4.2.1.02,5]non-7-ene-3-carbonyl chloride
SMILESCCC1C2C3C=CC(C3)C2C1(CC)C(=O)Cl
InChIInChI=1S/C14H19ClO/c1-3-10-11-8-5-6-9(7-8)12(11)14(10,4-2)13(15)16/h5-6,8-12H,3-4,7H2,1-2H3
InChIKeyNPLCWLNCJZAAPJ-UHFFFAOYSA-N
MW238.76 g/mol
LogP3.63
Rot. Bonds3

About (3S,4R)-3,4-diethyltricyclo[4.2.1.02,5]non-7-ene-3-carbonyl chloride

(3S,4R)-3,4-diethyltricyclo[4.2.1.02,5]non-7-ene-3-carbonyl chloride (PubChem CID 132501482) has the molecular formula C14H19ClO and a molecular weight of 238.76 g/mol. Its IUPAC name is (3S,4R)-3,4-diethyltricyclo[4.2.1.02,5]non-7-ene-3-carbonyl chloride.

Molecular Properties

Compound Name(3S,4R)-3,4-diethyltricyclo[4.2.1.02,5]non-7-ene-3-carbonyl chloride
PubChem CID132501482
Molecular FormulaC14H19ClO
Molecular Weight238.76 g/mol
Exact Mass238.11
IUPAC Name(3S,4R)-3,4-diethyltricyclo[4.2.1.02,5]non-7-ene-3-carbonyl chloride
SMILESCCC1C2C3C=CC(C3)C2C1(CC)C(=O)Cl
InChIInChI=1S/C14H19ClO/c1-3-10-11-8-5-6-9(7-8)12(11)14(10,4-2)13(15)16/h5-6,8-12H,3-4,7H2,1-2H3
InChIKeyNPLCWLNCJZAAPJ-UHFFFAOYSA-N
XLogP3.63
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.76
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3,4-diethyltricyclo[4.2.1.02,5]non-7-ene-3-carbonyl chloride?
The IUPAC name of (3S,4R)-3,4-diethyltricyclo[4.2.1.02,5]non-7-ene-3-carbonyl chloride (CID 132501482) is (3S,4R)-3,4-diethyltricyclo[4.2.1.02,5]non-7-ene-3-carbonyl chloride.
What is the SMILES notation for (3S,4R)-3,4-diethyltricyclo[4.2.1.02,5]non-7-ene-3-carbonyl chloride?
The canonical SMILES for (3S,4R)-3,4-diethyltricyclo[4.2.1.02,5]non-7-ene-3-carbonyl chloride is CCC1C2C3C=CC(C3)C2C1(CC)C(=O)Cl.
What is the InChIKey of (3S,4R)-3,4-diethyltricyclo[4.2.1.02,5]non-7-ene-3-carbonyl chloride?
The InChIKey is NPLCWLNCJZAAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO/c1-3-10-11-8-5-6-9(7-8)12(11)14(10,4-2)13(15)16/h5-6,8-12H,3-4,7H2,1-2H3.
What are the key properties of (3S,4R)-3,4-diethyltricyclo[4.2.1.02,5]non-7-ene-3-carbonyl chloride?
(3S,4R)-3,4-diethyltricyclo[4.2.1.02,5]non-7-ene-3-carbonyl chloride has a molecular weight of 238.76 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3,4-diethyltricyclo[4.2.1.02,5]non-7-ene-3-carbonyl chloride is sourced from PubChem (CID 132501482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).