4-(hydroxymethyl)hept-6-en-2-one

C8H14O2 — CID 130028387

IUPAC4-(hydroxymethyl)hept-6-en-2-one
SMILESC=CCC(CO)CC(C)=O
InChIInChI=1S/C8H14O2/c1-3-4-8(6-9)5-7(2)10/h3,8-9H,1,4-6H2,2H3
InChIKeyNVUXJXFJXWKZQW-UHFFFAOYSA-N
MW142.20 g/mol
LogP1.15
Rot. Bonds5

About 4-(hydroxymethyl)hept-6-en-2-one

4-(hydroxymethyl)hept-6-en-2-one (PubChem CID 130028387) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is 4-(hydroxymethyl)hept-6-en-2-one.

Molecular Properties

Compound Name4-(hydroxymethyl)hept-6-en-2-one
PubChem CID130028387
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Name4-(hydroxymethyl)hept-6-en-2-one
SMILESC=CCC(CO)CC(C)=O
InChIInChI=1S/C8H14O2/c1-3-4-8(6-9)5-7(2)10/h3,8-9H,1,4-6H2,2H3
InChIKeyNVUXJXFJXWKZQW-UHFFFAOYSA-N
XLogP1.15
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)hept-6-en-2-one?
The IUPAC name of 4-(hydroxymethyl)hept-6-en-2-one (CID 130028387) is 4-(hydroxymethyl)hept-6-en-2-one.
What is the SMILES notation for 4-(hydroxymethyl)hept-6-en-2-one?
The canonical SMILES for 4-(hydroxymethyl)hept-6-en-2-one is C=CCC(CO)CC(C)=O.
What is the InChIKey of 4-(hydroxymethyl)hept-6-en-2-one?
The InChIKey is NVUXJXFJXWKZQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2/c1-3-4-8(6-9)5-7(2)10/h3,8-9H,1,4-6H2,2H3.
What are the key properties of 4-(hydroxymethyl)hept-6-en-2-one?
4-(hydroxymethyl)hept-6-en-2-one has a molecular weight of 142.20 g/mol, XLogP of 1.15, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)hept-6-en-2-one is sourced from PubChem (CID 130028387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).