4-[1-[1-(1-butoxypentan-2-yloxy)pentan-2-yloxy]pentan-2-yloxy]-2,2,3,6,6-pentamethyl-5-methylideneheptane

C32H64O4 — CID 88547736

IUPAC4-[1-[1-(1-butoxypentan-2-yloxy)pentan-2-yloxy]pentan-2-yloxy]-2,2,3,6,6-pentamethyl-5-methylideneheptane
SMILESC=C(C(OC(CCC)COC(CCC)COC(CCC)COCCCC)C(C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C32H64O4/c1-13-17-21-33-22-27(18-14-2)34-23-28(19-15-3)35-24-29(20-16-4)36-30(25(5)31(7,8)9)26(6)32(10,11)12/h26-30H,5,13-24H2,1-4,6-12H3
InChIKeyZHNVJCFMVSZUOE-UHFFFAOYSA-N
MW512.86 g/mol
LogP9.01
Rot. Bonds21

About 4-[1-[1-(1-butoxypentan-2-yloxy)pentan-2-yloxy]pentan-2-yloxy]-2,2,3,6,6-pentamethyl-5-methylideneheptane

4-[1-[1-(1-butoxypentan-2-yloxy)pentan-2-yloxy]pentan-2-yloxy]-2,2,3,6,6-pentamethyl-5-methylideneheptane (PubChem CID 88547736) has the molecular formula C32H64O4 and a molecular weight of 512.86 g/mol. Its IUPAC name is 4-[1-[1-(1-butoxypentan-2-yloxy)pentan-2-yloxy]pentan-2-yloxy]-2,2,3,6,6-pentamethyl-5-methylideneheptane.

Molecular Properties

Compound Name4-[1-[1-(1-butoxypentan-2-yloxy)pentan-2-yloxy]pentan-2-yloxy]-2,2,3,6,6-pentamethyl-5-methylideneheptane
PubChem CID88547736
Molecular FormulaC32H64O4
Molecular Weight512.86 g/mol
Exact Mass512.48
IUPAC Name4-[1-[1-(1-butoxypentan-2-yloxy)pentan-2-yloxy]pentan-2-yloxy]-2,2,3,6,6-pentamethyl-5-methylideneheptane
SMILESC=C(C(OC(CCC)COC(CCC)COC(CCC)COCCCC)C(C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C32H64O4/c1-13-17-21-33-22-27(18-14-2)34-23-28(19-15-3)35-24-29(20-16-4)36-30(25(5)31(7,8)9)26(6)32(10,11)12/h26-30H,5,13-24H2,1-4,6-12H3
InChIKeyZHNVJCFMVSZUOE-UHFFFAOYSA-N
XLogP9.01
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.86
LogP ≤ 59.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[1-(1-butoxypentan-2-yloxy)pentan-2-yloxy]pentan-2-yloxy]-2,2,3,6,6-pentamethyl-5-methylideneheptane?
The IUPAC name of 4-[1-[1-(1-butoxypentan-2-yloxy)pentan-2-yloxy]pentan-2-yloxy]-2,2,3,6,6-pentamethyl-5-methylideneheptane (CID 88547736) is 4-[1-[1-(1-butoxypentan-2-yloxy)pentan-2-yloxy]pentan-2-yloxy]-2,2,3,6,6-pentamethyl-5-methylideneheptane.
What is the SMILES notation for 4-[1-[1-(1-butoxypentan-2-yloxy)pentan-2-yloxy]pentan-2-yloxy]-2,2,3,6,6-pentamethyl-5-methylideneheptane?
The canonical SMILES for 4-[1-[1-(1-butoxypentan-2-yloxy)pentan-2-yloxy]pentan-2-yloxy]-2,2,3,6,6-pentamethyl-5-methylideneheptane is C=C(C(OC(CCC)COC(CCC)COC(CCC)COCCCC)C(C)C(C)(C)C)C(C)(C)C.
What is the InChIKey of 4-[1-[1-(1-butoxypentan-2-yloxy)pentan-2-yloxy]pentan-2-yloxy]-2,2,3,6,6-pentamethyl-5-methylideneheptane?
The InChIKey is ZHNVJCFMVSZUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H64O4/c1-13-17-21-33-22-27(18-14-2)34-23-28(19-15-3)35-24-29(20-16-4)36-30(25(5)31(7,8)9)26(6)32(10,11)12/h26-30H,5,13-24H2,1-4,6-12H3.
What are the key properties of 4-[1-[1-(1-butoxypentan-2-yloxy)pentan-2-yloxy]pentan-2-yloxy]-2,2,3,6,6-pentamethyl-5-methylideneheptane?
4-[1-[1-(1-butoxypentan-2-yloxy)pentan-2-yloxy]pentan-2-yloxy]-2,2,3,6,6-pentamethyl-5-methylideneheptane has a molecular weight of 512.86 g/mol, XLogP of 9.01, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[1-(1-butoxypentan-2-yloxy)pentan-2-yloxy]pentan-2-yloxy]-2,2,3,6,6-pentamethyl-5-methylideneheptane is sourced from PubChem (CID 88547736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).