(E)-7-(hydroxymethyl)undec-4-en-6-one

C12H22O2 — CID 121007736

IUPAC(E)-7-(hydroxymethyl)undec-4-en-6-one
SMILESCCC/C=C/C(=O)C(CO)CCCC
InChIInChI=1S/C12H22O2/c1-3-5-7-9-12(14)11(10-13)8-6-4-2/h7,9,11,13H,3-6,8,10H2,1-2H3/b9-7+
InChIKeyAUMGTTQMNQSQNC-VQHVLOKHSA-N
MW198.31 g/mol
LogP2.71
Rot. Bonds8

About (E)-7-(hydroxymethyl)undec-4-en-6-one

(E)-7-(hydroxymethyl)undec-4-en-6-one (PubChem CID 121007736) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is (E)-7-(hydroxymethyl)undec-4-en-6-one.

Molecular Properties

Compound Name(E)-7-(hydroxymethyl)undec-4-en-6-one
PubChem CID121007736
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name(E)-7-(hydroxymethyl)undec-4-en-6-one
SMILESCCC/C=C/C(=O)C(CO)CCCC
InChIInChI=1S/C12H22O2/c1-3-5-7-9-12(14)11(10-13)8-6-4-2/h7,9,11,13H,3-6,8,10H2,1-2H3/b9-7+
InChIKeyAUMGTTQMNQSQNC-VQHVLOKHSA-N
XLogP2.71
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-7-(hydroxymethyl)undec-4-en-6-one?
The IUPAC name of (E)-7-(hydroxymethyl)undec-4-en-6-one (CID 121007736) is (E)-7-(hydroxymethyl)undec-4-en-6-one.
What is the SMILES notation for (E)-7-(hydroxymethyl)undec-4-en-6-one?
The canonical SMILES for (E)-7-(hydroxymethyl)undec-4-en-6-one is CCC/C=C/C(=O)C(CO)CCCC.
What is the InChIKey of (E)-7-(hydroxymethyl)undec-4-en-6-one?
The InChIKey is AUMGTTQMNQSQNC-VQHVLOKHSA-N. The full InChI is InChI=1S/C12H22O2/c1-3-5-7-9-12(14)11(10-13)8-6-4-2/h7,9,11,13H,3-6,8,10H2,1-2H3/b9-7+.
What are the key properties of (E)-7-(hydroxymethyl)undec-4-en-6-one?
(E)-7-(hydroxymethyl)undec-4-en-6-one has a molecular weight of 198.31 g/mol, XLogP of 2.71, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-(hydroxymethyl)undec-4-en-6-one is sourced from PubChem (CID 121007736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).