11-methyl-6-propylidenedodec-1-yn-5-one

C16H26O — CID 123509772

IUPAC11-methyl-6-propylidenedodec-1-yn-5-one
SMILESC#CCCC(=O)C(=CCC)CCCCC(C)C
InChIInChI=1S/C16H26O/c1-5-7-13-16(17)15(10-6-2)12-9-8-11-14(3)4/h1,10,14H,6-9,11-13H2,2-4H3
InChIKeyKRUQOXBFEQBAAW-UHFFFAOYSA-N
MW234.38 g/mol
LogP4.52
Rot. Bonds9

About 11-methyl-6-propylidenedodec-1-yn-5-one

11-methyl-6-propylidenedodec-1-yn-5-one (PubChem CID 123509772) has the molecular formula C16H26O and a molecular weight of 234.38 g/mol. Its IUPAC name is 11-methyl-6-propylidenedodec-1-yn-5-one.

Molecular Properties

Compound Name11-methyl-6-propylidenedodec-1-yn-5-one
PubChem CID123509772
Molecular FormulaC16H26O
Molecular Weight234.38 g/mol
Exact Mass234.20
IUPAC Name11-methyl-6-propylidenedodec-1-yn-5-one
SMILESC#CCCC(=O)C(=CCC)CCCCC(C)C
InChIInChI=1S/C16H26O/c1-5-7-13-16(17)15(10-6-2)12-9-8-11-14(3)4/h1,10,14H,6-9,11-13H2,2-4H3
InChIKeyKRUQOXBFEQBAAW-UHFFFAOYSA-N
XLogP4.52
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.38
LogP ≤ 54.52
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4,9-dimethyldec-3-ene
CID 91170380
mercury(1+);6-methylheptanoate
CID 175025687
12-methyltridec-1-yne
CID 10921423
tris(6-methylheptanoate);terbium(3+)
CID 175061376
6-methylheptanoate;rubidium(1+)
CID 88757744
7-methyl-N-oxidooctanamide
CID 56842822
11-methyl-N-oxidododecanamide
CID 71301385
hexane-1,1-diol;bis(pent-4-ynoic acid)
CID 87989785
(E)-4,8-dimethylnon-3-ene
CID 22743489
tetrakis(7-methyloctanoate);zirconium(4+)
CID 57346765
sodium 13-methyltetradecanoate
CID 44515571
calcium bis(16-methylheptadecanoate)
CID 6453880

Frequently Asked Questions

What is the IUPAC name of 11-methyl-6-propylidenedodec-1-yn-5-one?
The IUPAC name of 11-methyl-6-propylidenedodec-1-yn-5-one (CID 123509772) is 11-methyl-6-propylidenedodec-1-yn-5-one.
What is the SMILES notation for 11-methyl-6-propylidenedodec-1-yn-5-one?
The canonical SMILES for 11-methyl-6-propylidenedodec-1-yn-5-one is C#CCCC(=O)C(=CCC)CCCCC(C)C.
What is the InChIKey of 11-methyl-6-propylidenedodec-1-yn-5-one?
The InChIKey is KRUQOXBFEQBAAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O/c1-5-7-13-16(17)15(10-6-2)12-9-8-11-14(3)4/h1,10,14H,6-9,11-13H2,2-4H3.
What are the key properties of 11-methyl-6-propylidenedodec-1-yn-5-one?
11-methyl-6-propylidenedodec-1-yn-5-one has a molecular weight of 234.38 g/mol, XLogP of 4.52, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-6-propylidenedodec-1-yn-5-one is sourced from PubChem (CID 123509772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).