2-methylbutyl pent-4-eneperoxoate

C10H18O3 — CID 174619834

IUPAC2-methylbutyl pent-4-eneperoxoate
SMILESC=CCCC(=O)OOCC(C)CC
InChIInChI=1S/C10H18O3/c1-4-6-7-10(11)13-12-8-9(3)5-2/h4,9H,1,5-8H2,2-3H3
InChIKeyJQWDPWVJJOUGJX-UHFFFAOYSA-N
MW186.25 g/mol
LogP2.47
Rot. Bonds7

About 2-methylbutyl pent-4-eneperoxoate

2-methylbutyl pent-4-eneperoxoate (PubChem CID 174619834) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is 2-methylbutyl pent-4-eneperoxoate.

Molecular Properties

Compound Name2-methylbutyl pent-4-eneperoxoate
PubChem CID174619834
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name2-methylbutyl pent-4-eneperoxoate
SMILESC=CCCC(=O)OOCC(C)CC
InChIInChI=1S/C10H18O3/c1-4-6-7-10(11)13-12-8-9(3)5-2/h4,9H,1,5-8H2,2-3H3
InChIKeyJQWDPWVJJOUGJX-UHFFFAOYSA-N
XLogP2.47
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

butan-2-yl pent-4-enoate
CID 58193499
[(2S)-3-methyl-2-(pent-4-enoylamino)pentyl] pent-4-enoate
CID 101078959
ethyl pent-4-enoate;dihydrochloride
CID 175912482
ethyl 4-oxo-4-prop-2-enylperoxybutanoate
CID 159924805
prop-2-enyl decaneperoxoate
CID 150777769
[(2R)-2-(pent-4-enoylamino)propyl] pent-4-enoate
CID 6709762
2,3-dimethyloct-7-en-4-one
CID 114974911
2-methylhex-5-enyl propanoate
CID 139914758
aminomethyl pent-4-enoate
CID 123806014
hydroxymethyl pent-4-enoate
CID 175918381
1-O-ethyl 4-O-(2-methylbutyl) butanedioate
CID 523525
[4-[(2S)-2-methylbutoxy]carbonylphenyl] 4-oct-7-enoyloxybenzoate
CID 100918987

Frequently Asked Questions

What is the IUPAC name of 2-methylbutyl pent-4-eneperoxoate?
The IUPAC name of 2-methylbutyl pent-4-eneperoxoate (CID 174619834) is 2-methylbutyl pent-4-eneperoxoate.
What is the SMILES notation for 2-methylbutyl pent-4-eneperoxoate?
The canonical SMILES for 2-methylbutyl pent-4-eneperoxoate is C=CCCC(=O)OOCC(C)CC.
What is the InChIKey of 2-methylbutyl pent-4-eneperoxoate?
The InChIKey is JQWDPWVJJOUGJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-4-6-7-10(11)13-12-8-9(3)5-2/h4,9H,1,5-8H2,2-3H3.
What are the key properties of 2-methylbutyl pent-4-eneperoxoate?
2-methylbutyl pent-4-eneperoxoate has a molecular weight of 186.25 g/mol, XLogP of 2.47, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutyl pent-4-eneperoxoate is sourced from PubChem (CID 174619834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).