1-cyclohexylidene-1-iodohexan-2-one

C12H19IO — CID 102084954

IUPAC1-cyclohexylidene-1-iodohexan-2-one
SMILESCCCCC(=O)C(I)=C1CCCCC1
InChIInChI=1S/C12H19IO/c1-2-3-9-11(14)12(13)10-7-5-4-6-8-10/h2-9H2,1H3
InChIKeyPMXMFRATVGTHEF-UHFFFAOYSA-N
MW306.19 g/mol
LogP4.40
Rot. Bonds4

About 1-cyclohexylidene-1-iodohexan-2-one

1-cyclohexylidene-1-iodohexan-2-one (PubChem CID 102084954) has the molecular formula C12H19IO and a molecular weight of 306.19 g/mol. Its IUPAC name is 1-cyclohexylidene-1-iodohexan-2-one.

Molecular Properties

Compound Name1-cyclohexylidene-1-iodohexan-2-one
PubChem CID102084954
Molecular FormulaC12H19IO
Molecular Weight306.19 g/mol
Exact Mass306.05
IUPAC Name1-cyclohexylidene-1-iodohexan-2-one
SMILESCCCCC(=O)C(I)=C1CCCCC1
InChIInChI=1S/C12H19IO/c1-2-3-9-11(14)12(13)10-7-5-4-6-8-10/h2-9H2,1H3
InChIKeyPMXMFRATVGTHEF-UHFFFAOYSA-N
XLogP4.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.19
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-cycloheptylidene-1-iodohexan-2-one
CID 16680073
2-cyclohexylidenehexanoic acid
CID 11446907
2-cycloheptylidenehexanal
CID 154254413
2-cyclopentylidene-2-iodo-1-(4-pentoxyphenyl)ethanone
CID 71476215
N-(cycloheptylideneamino)pentanamide
CID 3533607
4,5-dibutyloct-4-ene-3,6-dione
CID 142732259
3-methylideneoctan-4-one
CID 11815902
copper;2-oxohexanoic acid
CID 88811226
1-cyclohexylidenetetradecan-2-one
CID 103457909
1,2-di(cyclopentylidene)hexylhydrazine
CID 174753821
1-(4-iodo-3,6-dihydro-2H-pyridin-1-yl)pentan-1-one
CID 138702181
nonatriacontane-16,17-dione
CID 175447711

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexylidene-1-iodohexan-2-one?
The IUPAC name of 1-cyclohexylidene-1-iodohexan-2-one (CID 102084954) is 1-cyclohexylidene-1-iodohexan-2-one.
What is the SMILES notation for 1-cyclohexylidene-1-iodohexan-2-one?
The canonical SMILES for 1-cyclohexylidene-1-iodohexan-2-one is CCCCC(=O)C(I)=C1CCCCC1.
What is the InChIKey of 1-cyclohexylidene-1-iodohexan-2-one?
The InChIKey is PMXMFRATVGTHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19IO/c1-2-3-9-11(14)12(13)10-7-5-4-6-8-10/h2-9H2,1H3.
What are the key properties of 1-cyclohexylidene-1-iodohexan-2-one?
1-cyclohexylidene-1-iodohexan-2-one has a molecular weight of 306.19 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexylidene-1-iodohexan-2-one is sourced from PubChem (CID 102084954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).