2-(3-hydroxyhex-1-en-2-yloxy)hex-1-en-3-ol;4-methyl-2-(4-methylpent-1-en-2-yloxy)pent-1-ene

C24H44O4 — CID 87556925

IUPAC2-(3-hydroxyhex-1-en-2-yloxy)hex-1-en-3-ol;4-methyl-2-(4-methylpent-1-en-2-yloxy)pent-1-ene
SMILESC=C(CC(C)C)OC(=C)CC(C)C.C=C(OC(=C)C(O)CCC)C(O)CCC
InChIInChI=1S/C12H22O3.C12H22O/c1-5-7-11(13)9(3)15-10(4)12(14)8-6-2;1-9(2)7-11(5)13-12(6)8-10(3)4/h11-14H,3-8H2,1-2H3;9-10H,5-8H2,1-4H3
InChIKeyJXRNITKEIFAVTJ-UHFFFAOYSA-N
MW396.61 g/mol
LogP6.47
Rot. Bonds14

About 2-(3-hydroxyhex-1-en-2-yloxy)hex-1-en-3-ol;4-methyl-2-(4-methylpent-1-en-2-yloxy)pent-1-ene

2-(3-hydroxyhex-1-en-2-yloxy)hex-1-en-3-ol;4-methyl-2-(4-methylpent-1-en-2-yloxy)pent-1-ene (PubChem CID 87556925) has the molecular formula C24H44O4 and a molecular weight of 396.61 g/mol. Its IUPAC name is 2-(3-hydroxyhex-1-en-2-yloxy)hex-1-en-3-ol;4-methyl-2-(4-methylpent-1-en-2-yloxy)pent-1-ene.

Molecular Properties

Compound Name2-(3-hydroxyhex-1-en-2-yloxy)hex-1-en-3-ol;4-methyl-2-(4-methylpent-1-en-2-yloxy)pent-1-ene
PubChem CID87556925
Molecular FormulaC24H44O4
Molecular Weight396.61 g/mol
Exact Mass396.32
IUPAC Name2-(3-hydroxyhex-1-en-2-yloxy)hex-1-en-3-ol;4-methyl-2-(4-methylpent-1-en-2-yloxy)pent-1-ene
SMILESC=C(CC(C)C)OC(=C)CC(C)C.C=C(OC(=C)C(O)CCC)C(O)CCC
InChIInChI=1S/C12H22O3.C12H22O/c1-5-7-11(13)9(3)15-10(4)12(14)8-6-2;1-9(2)7-11(5)13-12(6)8-10(3)4/h11-14H,3-8H2,1-2H3;9-10H,5-8H2,1-4H3
InChIKeyJXRNITKEIFAVTJ-UHFFFAOYSA-N
XLogP6.47
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.61
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-hydroxyhex-1-en-2-yloxy)hex-1-en-3-ol;4-methyl-2-(4-methylpent-1-en-2-yloxy)pent-1-ene?
The IUPAC name of 2-(3-hydroxyhex-1-en-2-yloxy)hex-1-en-3-ol;4-methyl-2-(4-methylpent-1-en-2-yloxy)pent-1-ene (CID 87556925) is 2-(3-hydroxyhex-1-en-2-yloxy)hex-1-en-3-ol;4-methyl-2-(4-methylpent-1-en-2-yloxy)pent-1-ene.
What is the SMILES notation for 2-(3-hydroxyhex-1-en-2-yloxy)hex-1-en-3-ol;4-methyl-2-(4-methylpent-1-en-2-yloxy)pent-1-ene?
The canonical SMILES for 2-(3-hydroxyhex-1-en-2-yloxy)hex-1-en-3-ol;4-methyl-2-(4-methylpent-1-en-2-yloxy)pent-1-ene is C=C(CC(C)C)OC(=C)CC(C)C.C=C(OC(=C)C(O)CCC)C(O)CCC.
What is the InChIKey of 2-(3-hydroxyhex-1-en-2-yloxy)hex-1-en-3-ol;4-methyl-2-(4-methylpent-1-en-2-yloxy)pent-1-ene?
The InChIKey is JXRNITKEIFAVTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3.C12H22O/c1-5-7-11(13)9(3)15-10(4)12(14)8-6-2;1-9(2)7-11(5)13-12(6)8-10(3)4/h11-14H,3-8H2,1-2H3;9-10H,5-8H2,1-4H3.
What are the key properties of 2-(3-hydroxyhex-1-en-2-yloxy)hex-1-en-3-ol;4-methyl-2-(4-methylpent-1-en-2-yloxy)pent-1-ene?
2-(3-hydroxyhex-1-en-2-yloxy)hex-1-en-3-ol;4-methyl-2-(4-methylpent-1-en-2-yloxy)pent-1-ene has a molecular weight of 396.61 g/mol, XLogP of 6.47, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxyhex-1-en-2-yloxy)hex-1-en-3-ol;4-methyl-2-(4-methylpent-1-en-2-yloxy)pent-1-ene is sourced from PubChem (CID 87556925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).