(E)-3-methyldodec-2-en-4-one

C13H24O — CID 102121544

IUPAC(E)-3-methyldodec-2-en-4-one
SMILESC/C=C(\C)C(=O)CCCCCCCC
InChIInChI=1S/C13H24O/c1-4-6-7-8-9-10-11-13(14)12(3)5-2/h5H,4,6-11H2,1-3H3/b12-5+
InChIKeyORDDYKXBXLXDJS-LFYBBSHMSA-N
MW196.33 g/mol
LogP4.27
Rot. Bonds8

About (E)-3-methyldodec-2-en-4-one

(E)-3-methyldodec-2-en-4-one (PubChem CID 102121544) has the molecular formula C13H24O and a molecular weight of 196.33 g/mol. Its IUPAC name is (E)-3-methyldodec-2-en-4-one.

Molecular Properties

Compound Name(E)-3-methyldodec-2-en-4-one
PubChem CID102121544
Molecular FormulaC13H24O
Molecular Weight196.33 g/mol
Exact Mass196.18
IUPAC Name(E)-3-methyldodec-2-en-4-one
SMILESC/C=C(\C)C(=O)CCCCCCCC
InChIInChI=1S/C13H24O/c1-4-6-7-8-9-10-11-13(14)12(3)5-2/h5H,4,6-11H2,1-3H3/b12-5+
InChIKeyORDDYKXBXLXDJS-LFYBBSHMSA-N
XLogP4.27
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.33
LogP ≤ 54.27
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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Related Compounds

nonatriacontane-16,17-dione
CID 175447711
octadecane-9,10-dione
CID 10902085
2-methyliminooctadecan-3-one
CID 91277969
pentacosane-7,19-dione
CID 139254510
nonadecan-7-one
CID 12913434
pentadecan-8-one
CID 13162
tricosan-12-one
CID 10888
nonatriacontane-8,29-dione
CID 150237018
octacosan-8-one
CID 86052342
pentacosan-7-one
CID 54551687
acetaldehyde;undecan-2-one
CID 87112507
2-methylhentriacont-1-en-3-one
CID 153436335

Frequently Asked Questions

What is the IUPAC name of (E)-3-methyldodec-2-en-4-one?
The IUPAC name of (E)-3-methyldodec-2-en-4-one (CID 102121544) is (E)-3-methyldodec-2-en-4-one.
What is the SMILES notation for (E)-3-methyldodec-2-en-4-one?
The canonical SMILES for (E)-3-methyldodec-2-en-4-one is C/C=C(\C)C(=O)CCCCCCCC.
What is the InChIKey of (E)-3-methyldodec-2-en-4-one?
The InChIKey is ORDDYKXBXLXDJS-LFYBBSHMSA-N. The full InChI is InChI=1S/C13H24O/c1-4-6-7-8-9-10-11-13(14)12(3)5-2/h5H,4,6-11H2,1-3H3/b12-5+.
What are the key properties of (E)-3-methyldodec-2-en-4-one?
(E)-3-methyldodec-2-en-4-one has a molecular weight of 196.33 g/mol, XLogP of 4.27, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-methyldodec-2-en-4-one is sourced from PubChem (CID 102121544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).