(2E)-2-(hydroxymethyl)-3,7-dimethyl-1-[3-methyl-2-(3-methylbut-2-enyl)-2H-oxet-4-yl]octa-2,6-dien-1-one

C20H30O3 — CID 141017064

IUPAC(2E)-2-(hydroxymethyl)-3,7-dimethyl-1-[3-methyl-2-(3-methylbut-2-enyl)-2H-oxet-4-yl]octa-2,6-dien-1-one
SMILESCC(C)=CCC/C(C)=C(\CO)C(=O)C1=C(C)C(CC=C(C)C)O1
InChIInChI=1S/C20H30O3/c1-13(2)8-7-9-15(5)17(12-21)19(22)20-16(6)18(23-20)11-10-14(3)4/h8,10,18,21H,7,9,11-12H2,1-6H3/b17-15+
InChIKeyWYHJHMPLCYNIES-BMRADRMJSA-N
MW318.46 g/mol
LogP4.64
Rot. Bonds8

About (2E)-2-(hydroxymethyl)-3,7-dimethyl-1-[3-methyl-2-(3-methylbut-2-enyl)-2H-oxet-4-yl]octa-2,6-dien-1-one

(2E)-2-(hydroxymethyl)-3,7-dimethyl-1-[3-methyl-2-(3-methylbut-2-enyl)-2H-oxet-4-yl]octa-2,6-dien-1-one (PubChem CID 141017064) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (2E)-2-(hydroxymethyl)-3,7-dimethyl-1-[3-methyl-2-(3-methylbut-2-enyl)-2H-oxet-4-yl]octa-2,6-dien-1-one.

Molecular Properties

Compound Name(2E)-2-(hydroxymethyl)-3,7-dimethyl-1-[3-methyl-2-(3-methylbut-2-enyl)-2H-oxet-4-yl]octa-2,6-dien-1-one
PubChem CID141017064
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(2E)-2-(hydroxymethyl)-3,7-dimethyl-1-[3-methyl-2-(3-methylbut-2-enyl)-2H-oxet-4-yl]octa-2,6-dien-1-one
SMILESCC(C)=CCC/C(C)=C(\CO)C(=O)C1=C(C)C(CC=C(C)C)O1
InChIInChI=1S/C20H30O3/c1-13(2)8-7-9-15(5)17(12-21)19(22)20-16(6)18(23-20)11-10-14(3)4/h8,10,18,21H,7,9,11-12H2,1-6H3/b17-15+
InChIKeyWYHJHMPLCYNIES-BMRADRMJSA-N
XLogP4.64
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (2E)-2-(hydroxymethyl)-3,7-dimethyl-1-[3-methyl-2-(3-methylbut-2-enyl)-2H-oxet-4-yl]octa-2,6-dien-1-one?
The IUPAC name of (2E)-2-(hydroxymethyl)-3,7-dimethyl-1-[3-methyl-2-(3-methylbut-2-enyl)-2H-oxet-4-yl]octa-2,6-dien-1-one (CID 141017064) is (2E)-2-(hydroxymethyl)-3,7-dimethyl-1-[3-methyl-2-(3-methylbut-2-enyl)-2H-oxet-4-yl]octa-2,6-dien-1-one.
What is the SMILES notation for (2E)-2-(hydroxymethyl)-3,7-dimethyl-1-[3-methyl-2-(3-methylbut-2-enyl)-2H-oxet-4-yl]octa-2,6-dien-1-one?
The canonical SMILES for (2E)-2-(hydroxymethyl)-3,7-dimethyl-1-[3-methyl-2-(3-methylbut-2-enyl)-2H-oxet-4-yl]octa-2,6-dien-1-one is CC(C)=CCC/C(C)=C(\CO)C(=O)C1=C(C)C(CC=C(C)C)O1.
What is the InChIKey of (2E)-2-(hydroxymethyl)-3,7-dimethyl-1-[3-methyl-2-(3-methylbut-2-enyl)-2H-oxet-4-yl]octa-2,6-dien-1-one?
The InChIKey is WYHJHMPLCYNIES-BMRADRMJSA-N. The full InChI is InChI=1S/C20H30O3/c1-13(2)8-7-9-15(5)17(12-21)19(22)20-16(6)18(23-20)11-10-14(3)4/h8,10,18,21H,7,9,11-12H2,1-6H3/b17-15+.
What are the key properties of (2E)-2-(hydroxymethyl)-3,7-dimethyl-1-[3-methyl-2-(3-methylbut-2-enyl)-2H-oxet-4-yl]octa-2,6-dien-1-one?
(2E)-2-(hydroxymethyl)-3,7-dimethyl-1-[3-methyl-2-(3-methylbut-2-enyl)-2H-oxet-4-yl]octa-2,6-dien-1-one has a molecular weight of 318.46 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(hydroxymethyl)-3,7-dimethyl-1-[3-methyl-2-(3-methylbut-2-enyl)-2H-oxet-4-yl]octa-2,6-dien-1-one is sourced from PubChem (CID 141017064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).