1-hexa-2,4-dien-3-yloxy-1-[4-(1-hexa-2,4-dien-3-yloxy-2-hydroxypropoxy)butoxy]propan-2-ol

C22H38O6 — CID 54018761

IUPAC1-hexa-2,4-dien-3-yloxy-1-[4-(1-hexa-2,4-dien-3-yloxy-2-hydroxypropoxy)butoxy]propan-2-ol
SMILESCC=CC(=CC)OC(OCCCCOC(OC(C=CC)=CC)C(C)O)C(C)O
InChIInChI=1S/C22H38O6/c1-7-13-19(9-3)27-21(17(5)23)25-15-11-12-16-26-22(18(6)24)28-20(10-4)14-8-2/h7-10,13-14,17-18,21-24H,11-12,15-16H2,1-6H3
InChIKeyKXLHVDAKMHGTDA-UHFFFAOYSA-N
MW398.54 g/mol
LogP4.21
Rot. Bonds15

About 1-hexa-2,4-dien-3-yloxy-1-[4-(1-hexa-2,4-dien-3-yloxy-2-hydroxypropoxy)butoxy]propan-2-ol

1-hexa-2,4-dien-3-yloxy-1-[4-(1-hexa-2,4-dien-3-yloxy-2-hydroxypropoxy)butoxy]propan-2-ol (PubChem CID 54018761) has the molecular formula C22H38O6 and a molecular weight of 398.54 g/mol. Its IUPAC name is 1-hexa-2,4-dien-3-yloxy-1-[4-(1-hexa-2,4-dien-3-yloxy-2-hydroxypropoxy)butoxy]propan-2-ol.

Molecular Properties

Compound Name1-hexa-2,4-dien-3-yloxy-1-[4-(1-hexa-2,4-dien-3-yloxy-2-hydroxypropoxy)butoxy]propan-2-ol
PubChem CID54018761
Molecular FormulaC22H38O6
Molecular Weight398.54 g/mol
Exact Mass398.27
IUPAC Name1-hexa-2,4-dien-3-yloxy-1-[4-(1-hexa-2,4-dien-3-yloxy-2-hydroxypropoxy)butoxy]propan-2-ol
SMILESCC=CC(=CC)OC(OCCCCOC(OC(C=CC)=CC)C(C)O)C(C)O
InChIInChI=1S/C22H38O6/c1-7-13-19(9-3)27-21(17(5)23)25-15-11-12-16-26-22(18(6)24)28-20(10-4)14-8-2/h7-10,13-14,17-18,21-24H,11-12,15-16H2,1-6H3
InChIKeyKXLHVDAKMHGTDA-UHFFFAOYSA-N
XLogP4.21
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.54
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-hexa-2,4-dien-3-yloxy-1-[4-(1-hexa-2,4-dien-3-yloxy-2-hydroxypropoxy)butoxy]propan-2-ol?
The IUPAC name of 1-hexa-2,4-dien-3-yloxy-1-[4-(1-hexa-2,4-dien-3-yloxy-2-hydroxypropoxy)butoxy]propan-2-ol (CID 54018761) is 1-hexa-2,4-dien-3-yloxy-1-[4-(1-hexa-2,4-dien-3-yloxy-2-hydroxypropoxy)butoxy]propan-2-ol.
What is the SMILES notation for 1-hexa-2,4-dien-3-yloxy-1-[4-(1-hexa-2,4-dien-3-yloxy-2-hydroxypropoxy)butoxy]propan-2-ol?
The canonical SMILES for 1-hexa-2,4-dien-3-yloxy-1-[4-(1-hexa-2,4-dien-3-yloxy-2-hydroxypropoxy)butoxy]propan-2-ol is CC=CC(=CC)OC(OCCCCOC(OC(C=CC)=CC)C(C)O)C(C)O.
What is the InChIKey of 1-hexa-2,4-dien-3-yloxy-1-[4-(1-hexa-2,4-dien-3-yloxy-2-hydroxypropoxy)butoxy]propan-2-ol?
The InChIKey is KXLHVDAKMHGTDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O6/c1-7-13-19(9-3)27-21(17(5)23)25-15-11-12-16-26-22(18(6)24)28-20(10-4)14-8-2/h7-10,13-14,17-18,21-24H,11-12,15-16H2,1-6H3.
What are the key properties of 1-hexa-2,4-dien-3-yloxy-1-[4-(1-hexa-2,4-dien-3-yloxy-2-hydroxypropoxy)butoxy]propan-2-ol?
1-hexa-2,4-dien-3-yloxy-1-[4-(1-hexa-2,4-dien-3-yloxy-2-hydroxypropoxy)butoxy]propan-2-ol has a molecular weight of 398.54 g/mol, XLogP of 4.21, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexa-2,4-dien-3-yloxy-1-[4-(1-hexa-2,4-dien-3-yloxy-2-hydroxypropoxy)butoxy]propan-2-ol is sourced from PubChem (CID 54018761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).