5-ethyl-8-(hydroxymethyl)-7-methyldodec-4-en-6-one

C16H30O2 — CID 173289883

IUPAC5-ethyl-8-(hydroxymethyl)-7-methyldodec-4-en-6-one
SMILESCCCC=C(CC)C(=O)C(C)C(CO)CCCC
InChIInChI=1S/C16H30O2/c1-5-8-10-14(7-3)16(18)13(4)15(12-17)11-9-6-2/h10,13,15,17H,5-9,11-12H2,1-4H3
InChIKeyCRRMQYDBRNKZBC-UHFFFAOYSA-N
MW254.41 g/mol
LogP4.13
Rot. Bonds10

About 5-ethyl-8-(hydroxymethyl)-7-methyldodec-4-en-6-one

5-ethyl-8-(hydroxymethyl)-7-methyldodec-4-en-6-one (PubChem CID 173289883) has the molecular formula C16H30O2 and a molecular weight of 254.41 g/mol. Its IUPAC name is 5-ethyl-8-(hydroxymethyl)-7-methyldodec-4-en-6-one.

Molecular Properties

Compound Name5-ethyl-8-(hydroxymethyl)-7-methyldodec-4-en-6-one
PubChem CID173289883
Molecular FormulaC16H30O2
Molecular Weight254.41 g/mol
Exact Mass254.22
IUPAC Name5-ethyl-8-(hydroxymethyl)-7-methyldodec-4-en-6-one
SMILESCCCC=C(CC)C(=O)C(C)C(CO)CCCC
InChIInChI=1S/C16H30O2/c1-5-8-10-14(7-3)16(18)13(4)15(12-17)11-9-6-2/h10,13,15,17H,5-9,11-12H2,1-4H3
InChIKeyCRRMQYDBRNKZBC-UHFFFAOYSA-N
XLogP4.13
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.41
LogP ≤ 54.13
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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Related Compounds

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(2S)-2-propan-2-ylheptan-1-ol
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1-amino-2-butylpropane-1,3-diol
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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-8-(hydroxymethyl)-7-methyldodec-4-en-6-one?
The IUPAC name of 5-ethyl-8-(hydroxymethyl)-7-methyldodec-4-en-6-one (CID 173289883) is 5-ethyl-8-(hydroxymethyl)-7-methyldodec-4-en-6-one.
What is the SMILES notation for 5-ethyl-8-(hydroxymethyl)-7-methyldodec-4-en-6-one?
The canonical SMILES for 5-ethyl-8-(hydroxymethyl)-7-methyldodec-4-en-6-one is CCCC=C(CC)C(=O)C(C)C(CO)CCCC.
What is the InChIKey of 5-ethyl-8-(hydroxymethyl)-7-methyldodec-4-en-6-one?
The InChIKey is CRRMQYDBRNKZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O2/c1-5-8-10-14(7-3)16(18)13(4)15(12-17)11-9-6-2/h10,13,15,17H,5-9,11-12H2,1-4H3.
What are the key properties of 5-ethyl-8-(hydroxymethyl)-7-methyldodec-4-en-6-one?
5-ethyl-8-(hydroxymethyl)-7-methyldodec-4-en-6-one has a molecular weight of 254.41 g/mol, XLogP of 4.13, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-8-(hydroxymethyl)-7-methyldodec-4-en-6-one is sourced from PubChem (CID 173289883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).