3-hydroxyhept-6-en-2-one

C7H11O2- — CID 90981624

IUPAC3-hydroxyhept-6-en-2-one
SMILESC=C[CH-]CC(O)C(C)=O
InChIInChI=1S/C7H11O2/c1-3-4-5-7(9)6(2)8/h3-4,7,9H,1,5H2,2H3/q-1
InChIKeySEWHKKFCFTVOPT-UHFFFAOYSA-N
MW127.16 g/mol
LogP0.72
Rot. Bonds4

About 3-hydroxyhept-6-en-2-one

3-hydroxyhept-6-en-2-one (PubChem CID 90981624) has the molecular formula C7H11O2- and a molecular weight of 127.16 g/mol. Its IUPAC name is 3-hydroxyhept-6-en-2-one.

Molecular Properties

Compound Name3-hydroxyhept-6-en-2-one
PubChem CID90981624
Molecular FormulaC7H11O2-
Molecular Weight127.16 g/mol
Exact Mass127.08
IUPAC Name3-hydroxyhept-6-en-2-one
SMILESC=C[CH-]CC(O)C(C)=O
InChIInChI=1S/C7H11O2/c1-3-4-5-7(9)6(2)8/h3-4,7,9H,1,5H2,2H3/q-1
InChIKeySEWHKKFCFTVOPT-UHFFFAOYSA-N
XLogP0.72
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.16
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxyhept-6-en-2-one?
The IUPAC name of 3-hydroxyhept-6-en-2-one (CID 90981624) is 3-hydroxyhept-6-en-2-one.
What is the SMILES notation for 3-hydroxyhept-6-en-2-one?
The canonical SMILES for 3-hydroxyhept-6-en-2-one is C=C[CH-]CC(O)C(C)=O.
What is the InChIKey of 3-hydroxyhept-6-en-2-one?
The InChIKey is SEWHKKFCFTVOPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11O2/c1-3-4-5-7(9)6(2)8/h3-4,7,9H,1,5H2,2H3/q-1.
What are the key properties of 3-hydroxyhept-6-en-2-one?
3-hydroxyhept-6-en-2-one has a molecular weight of 127.16 g/mol, XLogP of 0.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxyhept-6-en-2-one is sourced from PubChem (CID 90981624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).