7-[3-methyl-4-(2-methylidenecyclopropyl)butoxy]octa-1,7-dien-3-one

C17H26O2 — CID 134301819

IUPAC7-[3-methyl-4-(2-methylidenecyclopropyl)butoxy]octa-1,7-dien-3-one
SMILESC=CC(=O)CCCC(=C)OCCC(C)CC1CC1=C
InChIInChI=1S/C17H26O2/c1-5-17(18)8-6-7-15(4)19-10-9-13(2)11-16-12-14(16)3/h5,13,16H,1,3-4,6-12H2,2H3
InChIKeyLZALSNOOKIYXTM-UHFFFAOYSA-N
MW262.39 g/mol
LogP4.43
Rot. Bonds11

About 7-[3-methyl-4-(2-methylidenecyclopropyl)butoxy]octa-1,7-dien-3-one

7-[3-methyl-4-(2-methylidenecyclopropyl)butoxy]octa-1,7-dien-3-one (PubChem CID 134301819) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is 7-[3-methyl-4-(2-methylidenecyclopropyl)butoxy]octa-1,7-dien-3-one.

Molecular Properties

Compound Name7-[3-methyl-4-(2-methylidenecyclopropyl)butoxy]octa-1,7-dien-3-one
PubChem CID134301819
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Name7-[3-methyl-4-(2-methylidenecyclopropyl)butoxy]octa-1,7-dien-3-one
SMILESC=CC(=O)CCCC(=C)OCCC(C)CC1CC1=C
InChIInChI=1S/C17H26O2/c1-5-17(18)8-6-7-15(4)19-10-9-13(2)11-16-12-14(16)3/h5,13,16H,1,3-4,6-12H2,2H3
InChIKeyLZALSNOOKIYXTM-UHFFFAOYSA-N
XLogP4.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 54.43
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[3-methyl-4-(2-methylidenecyclopropyl)butoxy]octa-1,7-dien-3-one?
The IUPAC name of 7-[3-methyl-4-(2-methylidenecyclopropyl)butoxy]octa-1,7-dien-3-one (CID 134301819) is 7-[3-methyl-4-(2-methylidenecyclopropyl)butoxy]octa-1,7-dien-3-one.
What is the SMILES notation for 7-[3-methyl-4-(2-methylidenecyclopropyl)butoxy]octa-1,7-dien-3-one?
The canonical SMILES for 7-[3-methyl-4-(2-methylidenecyclopropyl)butoxy]octa-1,7-dien-3-one is C=CC(=O)CCCC(=C)OCCC(C)CC1CC1=C.
What is the InChIKey of 7-[3-methyl-4-(2-methylidenecyclopropyl)butoxy]octa-1,7-dien-3-one?
The InChIKey is LZALSNOOKIYXTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O2/c1-5-17(18)8-6-7-15(4)19-10-9-13(2)11-16-12-14(16)3/h5,13,16H,1,3-4,6-12H2,2H3.
What are the key properties of 7-[3-methyl-4-(2-methylidenecyclopropyl)butoxy]octa-1,7-dien-3-one?
7-[3-methyl-4-(2-methylidenecyclopropyl)butoxy]octa-1,7-dien-3-one has a molecular weight of 262.39 g/mol, XLogP of 4.43, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-methyl-4-(2-methylidenecyclopropyl)butoxy]octa-1,7-dien-3-one is sourced from PubChem (CID 134301819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).