4-hydroxy-2-methylhept-1-en-3-one

C8H14O2 — CID 103454011

IUPAC4-hydroxy-2-methylhept-1-en-3-one
SMILESC=C(C)C(=O)C(O)CCC
InChIInChI=1S/C8H14O2/c1-4-5-7(9)8(10)6(2)3/h7,9H,2,4-5H2,1,3H3
InChIKeyMTSLEQLQUFASNJ-UHFFFAOYSA-N
MW142.20 g/mol
LogP1.29
Rot. Bonds4

About 4-hydroxy-2-methylhept-1-en-3-one

4-hydroxy-2-methylhept-1-en-3-one (PubChem CID 103454011) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is 4-hydroxy-2-methylhept-1-en-3-one.

Molecular Properties

Compound Name4-hydroxy-2-methylhept-1-en-3-one
PubChem CID103454011
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Name4-hydroxy-2-methylhept-1-en-3-one
SMILESC=C(C)C(=O)C(O)CCC
InChIInChI=1S/C8H14O2/c1-4-5-7(9)8(10)6(2)3/h7,9H,2,4-5H2,1,3H3
InChIKeyMTSLEQLQUFASNJ-UHFFFAOYSA-N
XLogP1.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 51.29
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

3-hydroxy-2-oxohexanoic acid
CID 15110558
3-hydroxyhexan-2-one
CID 15525237
(2R)-1,2,5-trihydroxyoctane-3,4-dione
CID 123622046
2-methylprop-2-enoyl 2-hydroxypentanoate
CID 175550254
acetyl 3-hydroxy-2-oxohexanoate;alumane
CID 174378337
4-ethoxy-2-methylhept-1-en-3-one
CID 116707899
hex-1-ene-2,3-diol
CID 87891998
(2-hydroxy-4-methyl-3-oxopent-4-enyl)phosphonic acid
CID 88853042
4-ethyl-2-methylhex-1-en-3-one
CID 115780929
(2S)-2-hydroxypentanethioic S-acid
CID 87513804
decane;2-methyl-4-nonyltetradec-1-en-3-one
CID 160597515
4-(3-hydroxy-5-methyl-4-oxohex-5-enoxy)-4-oxobutanoic acid
CID 87223612

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-methylhept-1-en-3-one?
The IUPAC name of 4-hydroxy-2-methylhept-1-en-3-one (CID 103454011) is 4-hydroxy-2-methylhept-1-en-3-one.
What is the SMILES notation for 4-hydroxy-2-methylhept-1-en-3-one?
The canonical SMILES for 4-hydroxy-2-methylhept-1-en-3-one is C=C(C)C(=O)C(O)CCC.
What is the InChIKey of 4-hydroxy-2-methylhept-1-en-3-one?
The InChIKey is MTSLEQLQUFASNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2/c1-4-5-7(9)8(10)6(2)3/h7,9H,2,4-5H2,1,3H3.
What are the key properties of 4-hydroxy-2-methylhept-1-en-3-one?
4-hydroxy-2-methylhept-1-en-3-one has a molecular weight of 142.20 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-methylhept-1-en-3-one is sourced from PubChem (CID 103454011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).