2-(3-hydroxyhept-1-en-2-yloxy)hept-1-en-3-ol;2-(3-hydroxyhex-1-en-2-yloxy)hex-1-en-3-ol

C26H48O6 — CID 87384962

IUPAC2-(3-hydroxyhept-1-en-2-yloxy)hept-1-en-3-ol;2-(3-hydroxyhex-1-en-2-yloxy)hex-1-en-3-ol
SMILESC=C(OC(=C)C(O)CCC)C(O)CCC.C=C(OC(=C)C(O)CCCC)C(O)CCCC
InChIInChI=1S/C14H26O3.C12H22O3/c1-5-7-9-13(15)11(3)17-12(4)14(16)10-8-6-2;1-5-7-11(13)9(3)15-10(4)12(14)8-6-2/h13-16H,3-10H2,1-2H3;11-14H,3-8H2,1-2H3
InChIKeyQBWGYJPJCOROKC-UHFFFAOYSA-N
MW456.66 g/mol
LogP5.49
Rot. Bonds18

About 2-(3-hydroxyhept-1-en-2-yloxy)hept-1-en-3-ol;2-(3-hydroxyhex-1-en-2-yloxy)hex-1-en-3-ol

2-(3-hydroxyhept-1-en-2-yloxy)hept-1-en-3-ol;2-(3-hydroxyhex-1-en-2-yloxy)hex-1-en-3-ol (PubChem CID 87384962) has the molecular formula C26H48O6 and a molecular weight of 456.66 g/mol. Its IUPAC name is 2-(3-hydroxyhept-1-en-2-yloxy)hept-1-en-3-ol;2-(3-hydroxyhex-1-en-2-yloxy)hex-1-en-3-ol.

Molecular Properties

Compound Name2-(3-hydroxyhept-1-en-2-yloxy)hept-1-en-3-ol;2-(3-hydroxyhex-1-en-2-yloxy)hex-1-en-3-ol
PubChem CID87384962
Molecular FormulaC26H48O6
Molecular Weight456.66 g/mol
Exact Mass456.35
IUPAC Name2-(3-hydroxyhept-1-en-2-yloxy)hept-1-en-3-ol;2-(3-hydroxyhex-1-en-2-yloxy)hex-1-en-3-ol
SMILESC=C(OC(=C)C(O)CCC)C(O)CCC.C=C(OC(=C)C(O)CCCC)C(O)CCCC
InChIInChI=1S/C14H26O3.C12H22O3/c1-5-7-9-13(15)11(3)17-12(4)14(16)10-8-6-2;1-5-7-11(13)9(3)15-10(4)12(14)8-6-2/h13-16H,3-10H2,1-2H3;11-14H,3-8H2,1-2H3
InChIKeyQBWGYJPJCOROKC-UHFFFAOYSA-N
XLogP5.49
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.66
LogP ≤ 55.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxyhept-1-en-2-yloxy)hept-1-en-3-ol;2-(3-hydroxyhex-1-en-2-yloxy)hex-1-en-3-ol?
The IUPAC name of 2-(3-hydroxyhept-1-en-2-yloxy)hept-1-en-3-ol;2-(3-hydroxyhex-1-en-2-yloxy)hex-1-en-3-ol (CID 87384962) is 2-(3-hydroxyhept-1-en-2-yloxy)hept-1-en-3-ol;2-(3-hydroxyhex-1-en-2-yloxy)hex-1-en-3-ol.
What is the SMILES notation for 2-(3-hydroxyhept-1-en-2-yloxy)hept-1-en-3-ol;2-(3-hydroxyhex-1-en-2-yloxy)hex-1-en-3-ol?
The canonical SMILES for 2-(3-hydroxyhept-1-en-2-yloxy)hept-1-en-3-ol;2-(3-hydroxyhex-1-en-2-yloxy)hex-1-en-3-ol is C=C(OC(=C)C(O)CCC)C(O)CCC.C=C(OC(=C)C(O)CCCC)C(O)CCCC.
What is the InChIKey of 2-(3-hydroxyhept-1-en-2-yloxy)hept-1-en-3-ol;2-(3-hydroxyhex-1-en-2-yloxy)hex-1-en-3-ol?
The InChIKey is QBWGYJPJCOROKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O3.C12H22O3/c1-5-7-9-13(15)11(3)17-12(4)14(16)10-8-6-2;1-5-7-11(13)9(3)15-10(4)12(14)8-6-2/h13-16H,3-10H2,1-2H3;11-14H,3-8H2,1-2H3.
What are the key properties of 2-(3-hydroxyhept-1-en-2-yloxy)hept-1-en-3-ol;2-(3-hydroxyhex-1-en-2-yloxy)hex-1-en-3-ol?
2-(3-hydroxyhept-1-en-2-yloxy)hept-1-en-3-ol;2-(3-hydroxyhex-1-en-2-yloxy)hex-1-en-3-ol has a molecular weight of 456.66 g/mol, XLogP of 5.49, 18 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxyhept-1-en-2-yloxy)hept-1-en-3-ol;2-(3-hydroxyhex-1-en-2-yloxy)hex-1-en-3-ol is sourced from PubChem (CID 87384962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).