6-propyl-6-[tri(propan-2-yloxy)methyl]tetradeca-2,4-diene

C27H52O3 — CID 151363384

IUPAC6-propyl-6-[tri(propan-2-yloxy)methyl]tetradeca-2,4-diene
SMILESCC=CC=CC(CCC)(CCCCCCCC)C(OC(C)C)(OC(C)C)OC(C)C
InChIInChI=1S/C27H52O3/c1-10-13-15-16-17-19-22-26(20-12-3,21-18-14-11-2)27(28-23(4)5,29-24(6)7)30-25(8)9/h11,14,18,21,23-25H,10,12-13,15-17,19-20,22H2,1-9H3
InChIKeyOOXPUAZVEGRVEM-UHFFFAOYSA-N
MW424.71 g/mol
LogP8.58
Rot. Bonds18

About 6-propyl-6-[tri(propan-2-yloxy)methyl]tetradeca-2,4-diene

6-propyl-6-[tri(propan-2-yloxy)methyl]tetradeca-2,4-diene (PubChem CID 151363384) has the molecular formula C27H52O3 and a molecular weight of 424.71 g/mol. Its IUPAC name is 6-propyl-6-[tri(propan-2-yloxy)methyl]tetradeca-2,4-diene.

Molecular Properties

Compound Name6-propyl-6-[tri(propan-2-yloxy)methyl]tetradeca-2,4-diene
PubChem CID151363384
Molecular FormulaC27H52O3
Molecular Weight424.71 g/mol
Exact Mass424.39
IUPAC Name6-propyl-6-[tri(propan-2-yloxy)methyl]tetradeca-2,4-diene
SMILESCC=CC=CC(CCC)(CCCCCCCC)C(OC(C)C)(OC(C)C)OC(C)C
InChIInChI=1S/C27H52O3/c1-10-13-15-16-17-19-22-26(20-12-3,21-18-14-11-2)27(28-23(4)5,29-24(6)7)30-25(8)9/h11,14,18,21,23-25H,10,12-13,15-17,19-20,22H2,1-9H3
InChIKeyOOXPUAZVEGRVEM-UHFFFAOYSA-N
XLogP8.58
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.71
LogP ≤ 58.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 6-propyl-6-[tri(propan-2-yloxy)methyl]tetradeca-2,4-diene?
The IUPAC name of 6-propyl-6-[tri(propan-2-yloxy)methyl]tetradeca-2,4-diene (CID 151363384) is 6-propyl-6-[tri(propan-2-yloxy)methyl]tetradeca-2,4-diene.
What is the SMILES notation for 6-propyl-6-[tri(propan-2-yloxy)methyl]tetradeca-2,4-diene?
The canonical SMILES for 6-propyl-6-[tri(propan-2-yloxy)methyl]tetradeca-2,4-diene is CC=CC=CC(CCC)(CCCCCCCC)C(OC(C)C)(OC(C)C)OC(C)C.
What is the InChIKey of 6-propyl-6-[tri(propan-2-yloxy)methyl]tetradeca-2,4-diene?
The InChIKey is OOXPUAZVEGRVEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H52O3/c1-10-13-15-16-17-19-22-26(20-12-3,21-18-14-11-2)27(28-23(4)5,29-24(6)7)30-25(8)9/h11,14,18,21,23-25H,10,12-13,15-17,19-20,22H2,1-9H3.
What are the key properties of 6-propyl-6-[tri(propan-2-yloxy)methyl]tetradeca-2,4-diene?
6-propyl-6-[tri(propan-2-yloxy)methyl]tetradeca-2,4-diene has a molecular weight of 424.71 g/mol, XLogP of 8.58, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propyl-6-[tri(propan-2-yloxy)methyl]tetradeca-2,4-diene is sourced from PubChem (CID 151363384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).