2-(2-methylperoxyethyl)heptanoic acid;(Z)-2-(2-methylperoxyethyl)hept-2-enoic acid

C20H38O8 — CID 159019841

IUPAC2-(2-methylperoxyethyl)heptanoic acid;(Z)-2-(2-methylperoxyethyl)hept-2-enoic acid
SMILESCCCC/C=C(/CCOOC)C(=O)O.CCCCCC(CCOOC)C(=O)O
InChIInChI=1S/C10H20O4.C10H18O4/c2*1-3-4-5-6-9(10(11)12)7-8-14-13-2/h9H,3-8H2,1-2H3,(H,11,12);6H,3-5,7-8H2,1-2H3,(H,11,12)/b;9-6-
InChIKeyJTNXARLIHLWNRL-UGCXORAOSA-N
MW406.52 g/mol
LogP4.39
Rot. Bonds17

About 2-(2-methylperoxyethyl)heptanoic acid;(Z)-2-(2-methylperoxyethyl)hept-2-enoic acid

2-(2-methylperoxyethyl)heptanoic acid;(Z)-2-(2-methylperoxyethyl)hept-2-enoic acid (PubChem CID 159019841) has the molecular formula C20H38O8 and a molecular weight of 406.52 g/mol. Its IUPAC name is 2-(2-methylperoxyethyl)heptanoic acid;(Z)-2-(2-methylperoxyethyl)hept-2-enoic acid.

Molecular Properties

Compound Name2-(2-methylperoxyethyl)heptanoic acid;(Z)-2-(2-methylperoxyethyl)hept-2-enoic acid
PubChem CID159019841
Molecular FormulaC20H38O8
Molecular Weight406.52 g/mol
Exact Mass406.26
IUPAC Name2-(2-methylperoxyethyl)heptanoic acid;(Z)-2-(2-methylperoxyethyl)hept-2-enoic acid
SMILESCCCC/C=C(/CCOOC)C(=O)O.CCCCCC(CCOOC)C(=O)O
InChIInChI=1S/C10H20O4.C10H18O4/c2*1-3-4-5-6-9(10(11)12)7-8-14-13-2/h9H,3-8H2,1-2H3,(H,11,12);6H,3-5,7-8H2,1-2H3,(H,11,12)/b;9-6-
InChIKeyJTNXARLIHLWNRL-UGCXORAOSA-N
XLogP4.39
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

(E)-2-(2-methoxyethyl)dec-2-enoic acid
CID 174791406
2-heptadecylicosanoic acid
CID 57459073
2-nonyldodecanoic acid
CID 57283654
2-pentyldodecanoic acid
CID 18521426
2-undecylhexadecanoic acid
CID 139670823
2-hexylpentacosanoic acid
CID 158257677
2-nonylpentadecanoic acid
CID 139605044
(2S)-2-heptyldecanoic acid
CID 171991627
2-dodecyloctacosanoic acid
CID 90897371
2-dodecyldotriacontanoic acid
CID 90853745
2-dodecylhexadecanoic acid;2-dodecylicosanoic acid;2-dodecyloctadecanoic acid;2-hexadecyloctadecanoic acid;2-tetradecylhexadecanoic acid;2-tetradecyloctadecanoic acid
CID 173164625
2-hexylnonanoic acid
CID 18521424

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylperoxyethyl)heptanoic acid;(Z)-2-(2-methylperoxyethyl)hept-2-enoic acid?
The IUPAC name of 2-(2-methylperoxyethyl)heptanoic acid;(Z)-2-(2-methylperoxyethyl)hept-2-enoic acid (CID 159019841) is 2-(2-methylperoxyethyl)heptanoic acid;(Z)-2-(2-methylperoxyethyl)hept-2-enoic acid.
What is the SMILES notation for 2-(2-methylperoxyethyl)heptanoic acid;(Z)-2-(2-methylperoxyethyl)hept-2-enoic acid?
The canonical SMILES for 2-(2-methylperoxyethyl)heptanoic acid;(Z)-2-(2-methylperoxyethyl)hept-2-enoic acid is CCCC/C=C(/CCOOC)C(=O)O.CCCCCC(CCOOC)C(=O)O.
What is the InChIKey of 2-(2-methylperoxyethyl)heptanoic acid;(Z)-2-(2-methylperoxyethyl)hept-2-enoic acid?
The InChIKey is JTNXARLIHLWNRL-UGCXORAOSA-N. The full InChI is InChI=1S/C10H20O4.C10H18O4/c2*1-3-4-5-6-9(10(11)12)7-8-14-13-2/h9H,3-8H2,1-2H3,(H,11,12);6H,3-5,7-8H2,1-2H3,(H,11,12)/b;9-6-.
What are the key properties of 2-(2-methylperoxyethyl)heptanoic acid;(Z)-2-(2-methylperoxyethyl)hept-2-enoic acid?
2-(2-methylperoxyethyl)heptanoic acid;(Z)-2-(2-methylperoxyethyl)hept-2-enoic acid has a molecular weight of 406.52 g/mol, XLogP of 4.39, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylperoxyethyl)heptanoic acid;(Z)-2-(2-methylperoxyethyl)hept-2-enoic acid is sourced from PubChem (CID 159019841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).