(Z)-4-(3-ethyl-1,2,6,6-tetramethyl-4-oxocyclohex-2-en-1-yl)oxy-3-methylbut-2-enal

C17H26O3 — CID 131989556

IUPAC(Z)-4-(3-ethyl-1,2,6,6-tetramethyl-4-oxocyclohex-2-en-1-yl)oxy-3-methylbut-2-enal
SMILESCCC1=C(C)C(C)(OC/C(C)=C\C=O)C(C)(C)CC1=O
InChIInChI=1S/C17H26O3/c1-7-14-13(3)17(6,16(4,5)10-15(14)19)20-11-12(2)8-9-18/h8-9H,7,10-11H2,1-6H3/b12-8-
InChIKeyQKDWBWNNGJDPFU-WQLSENKSSA-N
MW278.39 g/mol
LogP3.63
Rot. Bonds5

About (Z)-4-(3-ethyl-1,2,6,6-tetramethyl-4-oxocyclohex-2-en-1-yl)oxy-3-methylbut-2-enal

(Z)-4-(3-ethyl-1,2,6,6-tetramethyl-4-oxocyclohex-2-en-1-yl)oxy-3-methylbut-2-enal (PubChem CID 131989556) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is (Z)-4-(3-ethyl-1,2,6,6-tetramethyl-4-oxocyclohex-2-en-1-yl)oxy-3-methylbut-2-enal.

Molecular Properties

Compound Name(Z)-4-(3-ethyl-1,2,6,6-tetramethyl-4-oxocyclohex-2-en-1-yl)oxy-3-methylbut-2-enal
PubChem CID131989556
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name(Z)-4-(3-ethyl-1,2,6,6-tetramethyl-4-oxocyclohex-2-en-1-yl)oxy-3-methylbut-2-enal
SMILESCCC1=C(C)C(C)(OC/C(C)=C\C=O)C(C)(C)CC1=O
InChIInChI=1S/C17H26O3/c1-7-14-13(3)17(6,16(4,5)10-15(14)19)20-11-12(2)8-9-18/h8-9H,7,10-11H2,1-6H3/b12-8-
InChIKeyQKDWBWNNGJDPFU-WQLSENKSSA-N
XLogP3.63
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-(3-ethyl-1,2,6,6-tetramethyl-4-oxocyclohex-2-en-1-yl)oxy-3-methylbut-2-enal?
The IUPAC name of (Z)-4-(3-ethyl-1,2,6,6-tetramethyl-4-oxocyclohex-2-en-1-yl)oxy-3-methylbut-2-enal (CID 131989556) is (Z)-4-(3-ethyl-1,2,6,6-tetramethyl-4-oxocyclohex-2-en-1-yl)oxy-3-methylbut-2-enal.
What is the SMILES notation for (Z)-4-(3-ethyl-1,2,6,6-tetramethyl-4-oxocyclohex-2-en-1-yl)oxy-3-methylbut-2-enal?
The canonical SMILES for (Z)-4-(3-ethyl-1,2,6,6-tetramethyl-4-oxocyclohex-2-en-1-yl)oxy-3-methylbut-2-enal is CCC1=C(C)C(C)(OC/C(C)=C\C=O)C(C)(C)CC1=O.
What is the InChIKey of (Z)-4-(3-ethyl-1,2,6,6-tetramethyl-4-oxocyclohex-2-en-1-yl)oxy-3-methylbut-2-enal?
The InChIKey is QKDWBWNNGJDPFU-WQLSENKSSA-N. The full InChI is InChI=1S/C17H26O3/c1-7-14-13(3)17(6,16(4,5)10-15(14)19)20-11-12(2)8-9-18/h8-9H,7,10-11H2,1-6H3/b12-8-.
What are the key properties of (Z)-4-(3-ethyl-1,2,6,6-tetramethyl-4-oxocyclohex-2-en-1-yl)oxy-3-methylbut-2-enal?
(Z)-4-(3-ethyl-1,2,6,6-tetramethyl-4-oxocyclohex-2-en-1-yl)oxy-3-methylbut-2-enal has a molecular weight of 278.39 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(3-ethyl-1,2,6,6-tetramethyl-4-oxocyclohex-2-en-1-yl)oxy-3-methylbut-2-enal is sourced from PubChem (CID 131989556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).