2,5-dimethyl-1,1-bis(prop-2-enylperoxy)hexane

C14H26O4 — CID 19816382

IUPAC2,5-dimethyl-1,1-bis(prop-2-enylperoxy)hexane
SMILESC=CCOOC(OOCC=C)C(C)CCC(C)C
InChIInChI=1S/C14H26O4/c1-6-10-15-17-14(18-16-11-7-2)13(5)9-8-12(3)4/h6-7,12-14H,1-2,8-11H2,3-5H3
InChIKeyBNNSHSLAESBTKS-UHFFFAOYSA-N
MW258.36 g/mol
LogP3.65
Rot. Bonds12

About 2,5-dimethyl-1,1-bis(prop-2-enylperoxy)hexane

2,5-dimethyl-1,1-bis(prop-2-enylperoxy)hexane (PubChem CID 19816382) has the molecular formula C14H26O4 and a molecular weight of 258.36 g/mol. Its IUPAC name is 2,5-dimethyl-1,1-bis(prop-2-enylperoxy)hexane.

Molecular Properties

Compound Name2,5-dimethyl-1,1-bis(prop-2-enylperoxy)hexane
PubChem CID19816382
Molecular FormulaC14H26O4
Molecular Weight258.36 g/mol
Exact Mass258.18
IUPAC Name2,5-dimethyl-1,1-bis(prop-2-enylperoxy)hexane
SMILESC=CCOOC(OOCC=C)C(C)CCC(C)C
InChIInChI=1S/C14H26O4/c1-6-10-15-17-14(18-16-11-7-2)13(5)9-8-12(3)4/h6-7,12-14H,1-2,8-11H2,3-5H3
InChIKeyBNNSHSLAESBTKS-UHFFFAOYSA-N
XLogP3.65
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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

1,1-bis(butylperoxy)-2,5-dimethylhexane
CID 87997374
1-prop-2-enylperoxyethanol
CID 10077060
3,6,7,10-tetramethylundec-1-ene
CID 123914302
1-ethenylperoxy-3-prop-2-enylperoxybutane
CID 20625727
(2S,3R)-2-(18F)fluoro-3,6-dimethylheptane
CID 153412007
di(propan-2-yloxy)-prop-2-enoxy-sulfanylidene-λ5-phosphane
CID 54040298
1,1,5,5-tetramethoxy-2-methylpentane
CID 3017889
3-methoxyprop-1-ene;3-methylbutan-1-ol
CID 87580492
methoxy-bis(prop-2-enoxy)-sulfanylidene-λ5-phosphane
CID 15367276
bis(buta-1,3-diene);5-methylhex-1-ene
CID 174724270
3,6-dimethylhept-1-ene
CID 18443713
ethane-1,2-diol;3-methyl-1-prop-2-enoxybutane
CID 174750448

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1,1-bis(prop-2-enylperoxy)hexane?
The IUPAC name of 2,5-dimethyl-1,1-bis(prop-2-enylperoxy)hexane (CID 19816382) is 2,5-dimethyl-1,1-bis(prop-2-enylperoxy)hexane.
What is the SMILES notation for 2,5-dimethyl-1,1-bis(prop-2-enylperoxy)hexane?
The canonical SMILES for 2,5-dimethyl-1,1-bis(prop-2-enylperoxy)hexane is C=CCOOC(OOCC=C)C(C)CCC(C)C.
What is the InChIKey of 2,5-dimethyl-1,1-bis(prop-2-enylperoxy)hexane?
The InChIKey is BNNSHSLAESBTKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O4/c1-6-10-15-17-14(18-16-11-7-2)13(5)9-8-12(3)4/h6-7,12-14H,1-2,8-11H2,3-5H3.
What are the key properties of 2,5-dimethyl-1,1-bis(prop-2-enylperoxy)hexane?
2,5-dimethyl-1,1-bis(prop-2-enylperoxy)hexane has a molecular weight of 258.36 g/mol, XLogP of 3.65, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1,1-bis(prop-2-enylperoxy)hexane is sourced from PubChem (CID 19816382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).