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

C19H30O3 — CID 131989581

IUPAC(Z)-4-(3-butyl-1,2,6,6-tetramethyl-4-oxocyclohex-2-en-1-yl)oxy-3-methylbut-2-enal
SMILESCCCCC1=C(C)C(C)(OC/C(C)=C\C=O)C(C)(C)CC1=O
InChIInChI=1S/C19H30O3/c1-7-8-9-16-15(3)19(6,18(4,5)12-17(16)21)22-13-14(2)10-11-20/h10-11H,7-9,12-13H2,1-6H3/b14-10-
InChIKeyONKNZFNURJBLRC-UVTDQMKNSA-N
MW306.45 g/mol
LogP4.41
Rot. Bonds7

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

(Z)-4-(3-butyl-1,2,6,6-tetramethyl-4-oxocyclohex-2-en-1-yl)oxy-3-methylbut-2-enal (PubChem CID 131989581) has the molecular formula C19H30O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is (Z)-4-(3-butyl-1,2,6,6-tetramethyl-4-oxocyclohex-2-en-1-yl)oxy-3-methylbut-2-enal.

Molecular Properties

Compound Name(Z)-4-(3-butyl-1,2,6,6-tetramethyl-4-oxocyclohex-2-en-1-yl)oxy-3-methylbut-2-enal
PubChem CID131989581
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Name(Z)-4-(3-butyl-1,2,6,6-tetramethyl-4-oxocyclohex-2-en-1-yl)oxy-3-methylbut-2-enal
SMILESCCCCC1=C(C)C(C)(OC/C(C)=C\C=O)C(C)(C)CC1=O
InChIInChI=1S/C19H30O3/c1-7-8-9-16-15(3)19(6,18(4,5)12-17(16)21)22-13-14(2)10-11-20/h10-11H,7-9,12-13H2,1-6H3/b14-10-
InChIKeyONKNZFNURJBLRC-UVTDQMKNSA-N
XLogP4.41
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 54.41
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-butyl-1,2,6,6-tetramethyl-4-oxocyclohex-2-en-1-yl)oxy-3-methylbut-2-enal?
The IUPAC name of (Z)-4-(3-butyl-1,2,6,6-tetramethyl-4-oxocyclohex-2-en-1-yl)oxy-3-methylbut-2-enal (CID 131989581) is (Z)-4-(3-butyl-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-butyl-1,2,6,6-tetramethyl-4-oxocyclohex-2-en-1-yl)oxy-3-methylbut-2-enal?
The canonical SMILES for (Z)-4-(3-butyl-1,2,6,6-tetramethyl-4-oxocyclohex-2-en-1-yl)oxy-3-methylbut-2-enal is CCCCC1=C(C)C(C)(OC/C(C)=C\C=O)C(C)(C)CC1=O.
What is the InChIKey of (Z)-4-(3-butyl-1,2,6,6-tetramethyl-4-oxocyclohex-2-en-1-yl)oxy-3-methylbut-2-enal?
The InChIKey is ONKNZFNURJBLRC-UVTDQMKNSA-N. The full InChI is InChI=1S/C19H30O3/c1-7-8-9-16-15(3)19(6,18(4,5)12-17(16)21)22-13-14(2)10-11-20/h10-11H,7-9,12-13H2,1-6H3/b14-10-.
What are the key properties of (Z)-4-(3-butyl-1,2,6,6-tetramethyl-4-oxocyclohex-2-en-1-yl)oxy-3-methylbut-2-enal?
(Z)-4-(3-butyl-1,2,6,6-tetramethyl-4-oxocyclohex-2-en-1-yl)oxy-3-methylbut-2-enal has a molecular weight of 306.45 g/mol, XLogP of 4.41, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(3-butyl-1,2,6,6-tetramethyl-4-oxocyclohex-2-en-1-yl)oxy-3-methylbut-2-enal is sourced from PubChem (CID 131989581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).