2-methylidenehexaneperoxoic acid;prop-1-ene

C10H18O3 — CID 174973905

IUPAC2-methylidenehexaneperoxoic acid;prop-1-ene
SMILESC=C(CCCC)C(=O)OO.C=CC
InChIInChI=1S/C7H12O3.C3H6/c1-3-4-5-6(2)7(8)10-9;1-3-2/h9H,2-5H2,1H3;3H,1H2,2H3
InChIKeyMLUSWZREKIFTFZ-UHFFFAOYSA-N
MW186.25 g/mol
LogP2.94
Rot. Bonds4

About 2-methylidenehexaneperoxoic acid;prop-1-ene

2-methylidenehexaneperoxoic acid;prop-1-ene (PubChem CID 174973905) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is 2-methylidenehexaneperoxoic acid;prop-1-ene.

Molecular Properties

Compound Name2-methylidenehexaneperoxoic acid;prop-1-ene
PubChem CID174973905
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name2-methylidenehexaneperoxoic acid;prop-1-ene
SMILESC=C(CCCC)C(=O)OO.C=CC
InChIInChI=1S/C7H12O3.C3H6/c1-3-4-5-6(2)7(8)10-9;1-3-2/h9H,2-5H2,1H3;3H,1H2,2H3
InChIKeyMLUSWZREKIFTFZ-UHFFFAOYSA-N
XLogP2.94
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

carboxy 2-methylidenehexanoate
CID 170167153
2-prop-2-enoyloxyethyl 2-methylidenehexanoate
CID 56994433
3-prop-2-enoyloxypropyl 2-methylidenehexanoate
CID 56974872
prop-2-enoyl 2-methylideneheptanoate
CID 87194277
2-methylidenetetradecanoyl 2-methylidenetetradecanoate
CID 175288875
1-cyanoprop-2-enyl 2-methylidenehexanoate
CID 175322069
2-aminoethyl 2-methylidenehexanoate
CID 54444822
methyl 2-methylidenehexanoate;2-methylprop-2-enoic acid
CID 141470082
2-methylidenehexanoic acid;zinc
CID 174824467
2-methylidenehexanoyloxymethanesulfonic acid
CID 174638144
ethyl 2-methylideneicosanoate
CID 22336431
2-(hydroxymethyl)prop-2-eneperoxoic acid
CID 174828183

Frequently Asked Questions

What is the IUPAC name of 2-methylidenehexaneperoxoic acid;prop-1-ene?
The IUPAC name of 2-methylidenehexaneperoxoic acid;prop-1-ene (CID 174973905) is 2-methylidenehexaneperoxoic acid;prop-1-ene.
What is the SMILES notation for 2-methylidenehexaneperoxoic acid;prop-1-ene?
The canonical SMILES for 2-methylidenehexaneperoxoic acid;prop-1-ene is C=C(CCCC)C(=O)OO.C=CC.
What is the InChIKey of 2-methylidenehexaneperoxoic acid;prop-1-ene?
The InChIKey is MLUSWZREKIFTFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3.C3H6/c1-3-4-5-6(2)7(8)10-9;1-3-2/h9H,2-5H2,1H3;3H,1H2,2H3.
What are the key properties of 2-methylidenehexaneperoxoic acid;prop-1-ene?
2-methylidenehexaneperoxoic acid;prop-1-ene has a molecular weight of 186.25 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidenehexaneperoxoic acid;prop-1-ene is sourced from PubChem (CID 174973905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).