(E)-18-methylperoxyoctadec-8-ene-6,7,10-triol

C19H38O5 — CID 89264721

IUPAC(E)-18-methylperoxyoctadec-8-ene-6,7,10-triol
SMILESCCCCCC(O)C(O)/C=C/C(O)CCCCCCCCOOC
InChIInChI=1S/C19H38O5/c1-3-4-9-13-18(21)19(22)15-14-17(20)12-10-7-5-6-8-11-16-24-23-2/h14-15,17-22H,3-13,16H2,1-2H3/b15-14+
InChIKeyPFHDMURIUQKJAC-CCEZHUSRSA-N
MW346.51 g/mol
LogP3.51
Rot. Bonds17

About (E)-18-methylperoxyoctadec-8-ene-6,7,10-triol

(E)-18-methylperoxyoctadec-8-ene-6,7,10-triol (PubChem CID 89264721) has the molecular formula C19H38O5 and a molecular weight of 346.51 g/mol. Its IUPAC name is (E)-18-methylperoxyoctadec-8-ene-6,7,10-triol.

Molecular Properties

Compound Name(E)-18-methylperoxyoctadec-8-ene-6,7,10-triol
PubChem CID89264721
Molecular FormulaC19H38O5
Molecular Weight346.51 g/mol
Exact Mass346.27
IUPAC Name(E)-18-methylperoxyoctadec-8-ene-6,7,10-triol
SMILESCCCCCC(O)C(O)/C=C/C(O)CCCCCCCCOOC
InChIInChI=1S/C19H38O5/c1-3-4-9-13-18(21)19(22)15-14-17(20)12-10-7-5-6-8-11-16-24-23-2/h14-15,17-22H,3-13,16H2,1-2H3/b15-14+
InChIKeyPFHDMURIUQKJAC-CCEZHUSRSA-N
XLogP3.51
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.51
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

methyl (E,9R,12R,13R)-9,12,13-trihydroxyoctadec-10-enoate
CID 14191893
methyl (E)-9,10,13-trihydroxyoctadec-11-enoate
CID 10315496
(6R,7S,10R)-6,7,10-trihydroxyoctadec-8-enoic acid
CID 162875566
1-methylperoxydecane
CID 20726912
(E,4S)-1,1-dimethoxyundec-2-en-4-ol
CID 10585572
(E)-9,12,13-trihydroxy-2,2-dimethyloctadec-10-enoic acid
CID 156679628
2,3-dihydroxypropyl 8,11,12-trihydroxyoctadec-9-enoate
CID 73112701
methyl (5S,6Z,8Z,10E,12E,14R,15S)-5,14,15-trihydroxyicosa-6,8,10,12-tetraenoate
CID 14394172
methyl (5R,6R,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate
CID 95065529
methyl (E,12R,15S)-12,15-dihydroxydocos-13-enoate
CID 10022931
(Z)-undec-2-en-4-ol
CID 14320443
icosa-7,15-diene-6,9-diol
CID 57175111

Frequently Asked Questions

What is the IUPAC name of (E)-18-methylperoxyoctadec-8-ene-6,7,10-triol?
The IUPAC name of (E)-18-methylperoxyoctadec-8-ene-6,7,10-triol (CID 89264721) is (E)-18-methylperoxyoctadec-8-ene-6,7,10-triol.
What is the SMILES notation for (E)-18-methylperoxyoctadec-8-ene-6,7,10-triol?
The canonical SMILES for (E)-18-methylperoxyoctadec-8-ene-6,7,10-triol is CCCCCC(O)C(O)/C=C/C(O)CCCCCCCCOOC.
What is the InChIKey of (E)-18-methylperoxyoctadec-8-ene-6,7,10-triol?
The InChIKey is PFHDMURIUQKJAC-CCEZHUSRSA-N. The full InChI is InChI=1S/C19H38O5/c1-3-4-9-13-18(21)19(22)15-14-17(20)12-10-7-5-6-8-11-16-24-23-2/h14-15,17-22H,3-13,16H2,1-2H3/b15-14+.
What are the key properties of (E)-18-methylperoxyoctadec-8-ene-6,7,10-triol?
(E)-18-methylperoxyoctadec-8-ene-6,7,10-triol has a molecular weight of 346.51 g/mol, XLogP of 3.51, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-18-methylperoxyoctadec-8-ene-6,7,10-triol is sourced from PubChem (CID 89264721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).