1-[(2-methylpropan-2-yl)oxy]hex-5-en-2-one

C10H18O2 — CID 58375741

IUPAC1-[(2-methylpropan-2-yl)oxy]hex-5-en-2-one
SMILESC=CCCC(=O)COC(C)(C)C
InChIInChI=1S/C10H18O2/c1-5-6-7-9(11)8-12-10(2,3)4/h5H,1,6-8H2,2-4H3
InChIKeyGOJVZEVVDARGAK-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.34
Rot. Bonds5

About 1-[(2-methylpropan-2-yl)oxy]hex-5-en-2-one

1-[(2-methylpropan-2-yl)oxy]hex-5-en-2-one (PubChem CID 58375741) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is 1-[(2-methylpropan-2-yl)oxy]hex-5-en-2-one.

Molecular Properties

Compound Name1-[(2-methylpropan-2-yl)oxy]hex-5-en-2-one
PubChem CID58375741
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name1-[(2-methylpropan-2-yl)oxy]hex-5-en-2-one
SMILESC=CCCC(=O)COC(C)(C)C
InChIInChI=1S/C10H18O2/c1-5-6-7-9(11)8-12-10(2,3)4/h5H,1,6-8H2,2-4H3
InChIKeyGOJVZEVVDARGAK-UHFFFAOYSA-N
XLogP2.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-Propan-2-yloxyoct-7-en-2-one
CID 15415823
1-Acetoxy-5-hexen-2-one
CID 22165514
1-Methoxyhex-5-EN-2-one
CID 62319633
Pentyl 2-oxopent-4-enoate
CID 87994078
1-Ethenoxyhex-5-en-2-one
CID 88719332
3-ethyl-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]pentan-2-one
CID 90324885
(3S)-4-methyl-3-pent-4-enoxypentan-2-one
CID 118175687
1-Butan-2-yloxypent-4-en-2-one
CID 118909856
Ethyl 2-hex-5-enoxy-2-methylpropanoate
CID 138693162
(E)-1-methoxy-7,7-dimethyloct-5-en-2-one
CID 158118584
4-Methyl-4-(3-methylpentoxy)hex-1-en-3-one
CID 167136100
5-Hex-5-enoxypentan-2-one
CID 176380956

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylpropan-2-yl)oxy]hex-5-en-2-one?
The IUPAC name of 1-[(2-methylpropan-2-yl)oxy]hex-5-en-2-one (CID 58375741) is 1-[(2-methylpropan-2-yl)oxy]hex-5-en-2-one.
What is the SMILES notation for 1-[(2-methylpropan-2-yl)oxy]hex-5-en-2-one?
The canonical SMILES for 1-[(2-methylpropan-2-yl)oxy]hex-5-en-2-one is C=CCCC(=O)COC(C)(C)C.
What is the InChIKey of 1-[(2-methylpropan-2-yl)oxy]hex-5-en-2-one?
The InChIKey is GOJVZEVVDARGAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-5-6-7-9(11)8-12-10(2,3)4/h5H,1,6-8H2,2-4H3.
What are the key properties of 1-[(2-methylpropan-2-yl)oxy]hex-5-en-2-one?
1-[(2-methylpropan-2-yl)oxy]hex-5-en-2-one has a molecular weight of 170.25 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylpropan-2-yl)oxy]hex-5-en-2-one is sourced from PubChem (CID 58375741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).