(E)-4-(4-chloro-2-ethyl-2,6,7-trimethyl-1,3-dihydroinden-5-yl)but-3-en-2-one

C18H23ClO — CID 18696668

IUPAC(E)-4-(4-chloro-2-ethyl-2,6,7-trimethyl-1,3-dihydroinden-5-yl)but-3-en-2-one
SMILESCCC1(C)Cc2c(C)c(C)c(/C=C/C(C)=O)c(Cl)c2C1
InChIInChI=1S/C18H23ClO/c1-6-18(5)9-15-13(4)12(3)14(8-7-11(2)20)17(19)16(15)10-18/h7-8H,6,9-10H2,1-5H3/b8-7+
InChIKeyZKTKBMRKOSFVMX-BQYQJAHWSA-N
MW290.83 g/mol
LogP5.07
Rot. Bonds3

About (E)-4-(4-chloro-2-ethyl-2,6,7-trimethyl-1,3-dihydroinden-5-yl)but-3-en-2-one

(E)-4-(4-chloro-2-ethyl-2,6,7-trimethyl-1,3-dihydroinden-5-yl)but-3-en-2-one (PubChem CID 18696668) has the molecular formula C18H23ClO and a molecular weight of 290.83 g/mol. Its IUPAC name is (E)-4-(4-chloro-2-ethyl-2,6,7-trimethyl-1,3-dihydroinden-5-yl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(4-chloro-2-ethyl-2,6,7-trimethyl-1,3-dihydroinden-5-yl)but-3-en-2-one
PubChem CID18696668
Molecular FormulaC18H23ClO
Molecular Weight290.83 g/mol
Exact Mass290.14
IUPAC Name(E)-4-(4-chloro-2-ethyl-2,6,7-trimethyl-1,3-dihydroinden-5-yl)but-3-en-2-one
SMILESCCC1(C)Cc2c(C)c(C)c(/C=C/C(C)=O)c(Cl)c2C1
InChIInChI=1S/C18H23ClO/c1-6-18(5)9-15-13(4)12(3)14(8-7-11(2)20)17(19)16(15)10-18/h7-8H,6,9-10H2,1-5H3/b8-7+
InChIKeyZKTKBMRKOSFVMX-BQYQJAHWSA-N
XLogP5.07
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.83
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-chloro-2-ethyl-2,6,7-trimethyl-1,3-dihydroinden-5-yl)but-3-en-2-one?
The IUPAC name of (E)-4-(4-chloro-2-ethyl-2,6,7-trimethyl-1,3-dihydroinden-5-yl)but-3-en-2-one (CID 18696668) is (E)-4-(4-chloro-2-ethyl-2,6,7-trimethyl-1,3-dihydroinden-5-yl)but-3-en-2-one.
What is the SMILES notation for (E)-4-(4-chloro-2-ethyl-2,6,7-trimethyl-1,3-dihydroinden-5-yl)but-3-en-2-one?
The canonical SMILES for (E)-4-(4-chloro-2-ethyl-2,6,7-trimethyl-1,3-dihydroinden-5-yl)but-3-en-2-one is CCC1(C)Cc2c(C)c(C)c(/C=C/C(C)=O)c(Cl)c2C1.
What is the InChIKey of (E)-4-(4-chloro-2-ethyl-2,6,7-trimethyl-1,3-dihydroinden-5-yl)but-3-en-2-one?
The InChIKey is ZKTKBMRKOSFVMX-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H23ClO/c1-6-18(5)9-15-13(4)12(3)14(8-7-11(2)20)17(19)16(15)10-18/h7-8H,6,9-10H2,1-5H3/b8-7+.
What are the key properties of (E)-4-(4-chloro-2-ethyl-2,6,7-trimethyl-1,3-dihydroinden-5-yl)but-3-en-2-one?
(E)-4-(4-chloro-2-ethyl-2,6,7-trimethyl-1,3-dihydroinden-5-yl)but-3-en-2-one has a molecular weight of 290.83 g/mol, XLogP of 5.07, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-chloro-2-ethyl-2,6,7-trimethyl-1,3-dihydroinden-5-yl)but-3-en-2-one is sourced from PubChem (CID 18696668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).