10-methyl-7-(3-methylbut-1-en-2-yloxymethyl)undeca-1,10-dien-4-one

C18H30O2 — CID 134254425

IUPAC10-methyl-7-(3-methylbut-1-en-2-yloxymethyl)undeca-1,10-dien-4-one
SMILESC=CCC(=O)CCC(CCC(=C)C)COC(=C)C(C)C
InChIInChI=1S/C18H30O2/c1-7-8-18(19)12-11-17(10-9-14(2)3)13-20-16(6)15(4)5/h7,15,17H,1-2,6,8-13H2,3-5H3
InChIKeyJCPROHOWAOLGFP-UHFFFAOYSA-N
MW278.44 g/mol
LogP5.07
Rot. Bonds12

About 10-methyl-7-(3-methylbut-1-en-2-yloxymethyl)undeca-1,10-dien-4-one

10-methyl-7-(3-methylbut-1-en-2-yloxymethyl)undeca-1,10-dien-4-one (PubChem CID 134254425) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is 10-methyl-7-(3-methylbut-1-en-2-yloxymethyl)undeca-1,10-dien-4-one.

Molecular Properties

Compound Name10-methyl-7-(3-methylbut-1-en-2-yloxymethyl)undeca-1,10-dien-4-one
PubChem CID134254425
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Name10-methyl-7-(3-methylbut-1-en-2-yloxymethyl)undeca-1,10-dien-4-one
SMILESC=CCC(=O)CCC(CCC(=C)C)COC(=C)C(C)C
InChIInChI=1S/C18H30O2/c1-7-8-18(19)12-11-17(10-9-14(2)3)13-20-16(6)15(4)5/h7,15,17H,1-2,6,8-13H2,3-5H3
InChIKeyJCPROHOWAOLGFP-UHFFFAOYSA-N
XLogP5.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.44
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-methyl-7-(3-methylbut-1-en-2-yloxymethyl)undeca-1,10-dien-4-one?
The IUPAC name of 10-methyl-7-(3-methylbut-1-en-2-yloxymethyl)undeca-1,10-dien-4-one (CID 134254425) is 10-methyl-7-(3-methylbut-1-en-2-yloxymethyl)undeca-1,10-dien-4-one.
What is the SMILES notation for 10-methyl-7-(3-methylbut-1-en-2-yloxymethyl)undeca-1,10-dien-4-one?
The canonical SMILES for 10-methyl-7-(3-methylbut-1-en-2-yloxymethyl)undeca-1,10-dien-4-one is C=CCC(=O)CCC(CCC(=C)C)COC(=C)C(C)C.
What is the InChIKey of 10-methyl-7-(3-methylbut-1-en-2-yloxymethyl)undeca-1,10-dien-4-one?
The InChIKey is JCPROHOWAOLGFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O2/c1-7-8-18(19)12-11-17(10-9-14(2)3)13-20-16(6)15(4)5/h7,15,17H,1-2,6,8-13H2,3-5H3.
What are the key properties of 10-methyl-7-(3-methylbut-1-en-2-yloxymethyl)undeca-1,10-dien-4-one?
10-methyl-7-(3-methylbut-1-en-2-yloxymethyl)undeca-1,10-dien-4-one has a molecular weight of 278.44 g/mol, XLogP of 5.07, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methyl-7-(3-methylbut-1-en-2-yloxymethyl)undeca-1,10-dien-4-one is sourced from PubChem (CID 134254425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).