(E)-3-oxo-5-(2,6,6-trimethylcyclohexen-1-yl)pent-4-enal

C14H20O2 — CID 15480850

IUPAC(E)-3-oxo-5-(2,6,6-trimethylcyclohexen-1-yl)pent-4-enal
SMILESCC1=C(/C=C/C(=O)CC=O)C(C)(C)CCC1
InChIInChI=1S/C14H20O2/c1-11-5-4-9-14(2,3)13(11)7-6-12(16)8-10-15/h6-7,10H,4-5,8-9H2,1-3H3/b7-6+
InChIKeyDFLQUNOEQVBWOX-VOTSOKGWSA-N
MW220.31 g/mol
LogP3.23
Rot. Bonds4

About (E)-3-oxo-5-(2,6,6-trimethylcyclohexen-1-yl)pent-4-enal

(E)-3-oxo-5-(2,6,6-trimethylcyclohexen-1-yl)pent-4-enal (PubChem CID 15480850) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is (E)-3-oxo-5-(2,6,6-trimethylcyclohexen-1-yl)pent-4-enal.

Molecular Properties

Compound Name(E)-3-oxo-5-(2,6,6-trimethylcyclohexen-1-yl)pent-4-enal
PubChem CID15480850
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name(E)-3-oxo-5-(2,6,6-trimethylcyclohexen-1-yl)pent-4-enal
SMILESCC1=C(/C=C/C(=O)CC=O)C(C)(C)CCC1
InChIInChI=1S/C14H20O2/c1-11-5-4-9-14(2,3)13(11)7-6-12(16)8-10-15/h6-7,10H,4-5,8-9H2,1-3H3/b7-6+
InChIKeyDFLQUNOEQVBWOX-VOTSOKGWSA-N
XLogP3.23
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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)-3-oxo-5-(2,6,6-trimethylcyclohexen-1-yl)pent-4-enal?
The IUPAC name of (E)-3-oxo-5-(2,6,6-trimethylcyclohexen-1-yl)pent-4-enal (CID 15480850) is (E)-3-oxo-5-(2,6,6-trimethylcyclohexen-1-yl)pent-4-enal.
What is the SMILES notation for (E)-3-oxo-5-(2,6,6-trimethylcyclohexen-1-yl)pent-4-enal?
The canonical SMILES for (E)-3-oxo-5-(2,6,6-trimethylcyclohexen-1-yl)pent-4-enal is CC1=C(/C=C/C(=O)CC=O)C(C)(C)CCC1.
What is the InChIKey of (E)-3-oxo-5-(2,6,6-trimethylcyclohexen-1-yl)pent-4-enal?
The InChIKey is DFLQUNOEQVBWOX-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H20O2/c1-11-5-4-9-14(2,3)13(11)7-6-12(16)8-10-15/h6-7,10H,4-5,8-9H2,1-3H3/b7-6+.
What are the key properties of (E)-3-oxo-5-(2,6,6-trimethylcyclohexen-1-yl)pent-4-enal?
(E)-3-oxo-5-(2,6,6-trimethylcyclohexen-1-yl)pent-4-enal has a molecular weight of 220.31 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-oxo-5-(2,6,6-trimethylcyclohexen-1-yl)pent-4-enal is sourced from PubChem (CID 15480850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).