5-methylideneundecan-6-one

C12H22O — CID 13485263

IUPAC5-methylideneundecan-6-one
SMILESC=C(CCCC)C(=O)CCCCC
InChIInChI=1S/C12H22O/c1-4-6-8-10-12(13)11(3)9-7-5-2/h3-10H2,1-2H3
InChIKeyFBVUFPRVXLSQBL-UHFFFAOYSA-N
MW182.31 g/mol
LogP3.88
Rot. Bonds8

About 5-methylideneundecan-6-one

5-methylideneundecan-6-one (PubChem CID 13485263) has the molecular formula C12H22O and a molecular weight of 182.31 g/mol. Its IUPAC name is 5-methylideneundecan-6-one.

Molecular Properties

Compound Name5-methylideneundecan-6-one
PubChem CID13485263
Molecular FormulaC12H22O
Molecular Weight182.31 g/mol
Exact Mass182.17
IUPAC Name5-methylideneundecan-6-one
SMILESC=C(CCCC)C(=O)CCCCC
InChIInChI=1S/C12H22O/c1-4-6-8-10-12(13)11(3)9-7-5-2/h3-10H2,1-2H3
InChIKeyFBVUFPRVXLSQBL-UHFFFAOYSA-N
XLogP3.88
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methylideneundecan-6-one?
The IUPAC name of 5-methylideneundecan-6-one (CID 13485263) is 5-methylideneundecan-6-one.
What is the SMILES notation for 5-methylideneundecan-6-one?
The canonical SMILES for 5-methylideneundecan-6-one is C=C(CCCC)C(=O)CCCCC.
What is the InChIKey of 5-methylideneundecan-6-one?
The InChIKey is FBVUFPRVXLSQBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O/c1-4-6-8-10-12(13)11(3)9-7-5-2/h3-10H2,1-2H3.
What are the key properties of 5-methylideneundecan-6-one?
5-methylideneundecan-6-one has a molecular weight of 182.31 g/mol, XLogP of 3.88, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylideneundecan-6-one is sourced from PubChem (CID 13485263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).