(E)-5-cyclopropyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-3-one

C17H26O — CID 23539746

IUPAC(E)-5-cyclopropyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-3-one
SMILESCC1=CCCC(C)(C)C1/C=C/C(=O)CCC1CC1
InChIInChI=1S/C17H26O/c1-13-5-4-12-17(2,3)16(13)11-10-15(18)9-8-14-6-7-14/h5,10-11,14,16H,4,6-9,12H2,1-3H3/b11-10+
InChIKeyUYXIMPFTFMRPNO-ZHACJKMWSA-N
MW246.39 g/mol
LogP4.68
Rot. Bonds5

About (E)-5-cyclopropyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-3-one

(E)-5-cyclopropyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-3-one (PubChem CID 23539746) has the molecular formula C17H26O and a molecular weight of 246.39 g/mol. Its IUPAC name is (E)-5-cyclopropyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-3-one.

Molecular Properties

Compound Name(E)-5-cyclopropyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-3-one
PubChem CID23539746
Molecular FormulaC17H26O
Molecular Weight246.39 g/mol
Exact Mass246.20
IUPAC Name(E)-5-cyclopropyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-3-one
SMILESCC1=CCCC(C)(C)C1/C=C/C(=O)CCC1CC1
InChIInChI=1S/C17H26O/c1-13-5-4-12-17(2,3)16(13)11-10-15(18)9-8-14-6-7-14/h5,10-11,14,16H,4,6-9,12H2,1-3H3/b11-10+
InChIKeyUYXIMPFTFMRPNO-ZHACJKMWSA-N
XLogP4.68
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.39
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-5-cyclopropyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-3-one?
The IUPAC name of (E)-5-cyclopropyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-3-one (CID 23539746) is (E)-5-cyclopropyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-3-one.
What is the SMILES notation for (E)-5-cyclopropyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-3-one?
The canonical SMILES for (E)-5-cyclopropyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-3-one is CC1=CCCC(C)(C)C1/C=C/C(=O)CCC1CC1.
What is the InChIKey of (E)-5-cyclopropyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-3-one?
The InChIKey is UYXIMPFTFMRPNO-ZHACJKMWSA-N. The full InChI is InChI=1S/C17H26O/c1-13-5-4-12-17(2,3)16(13)11-10-15(18)9-8-14-6-7-14/h5,10-11,14,16H,4,6-9,12H2,1-3H3/b11-10+.
What are the key properties of (E)-5-cyclopropyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-3-one?
(E)-5-cyclopropyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-3-one has a molecular weight of 246.39 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-cyclopropyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-3-one is sourced from PubChem (CID 23539746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).