2,2,6,6,7-pentamethyl-3,3-dipropoxyoctane

C19H40O2 — CID 139690898

IUPAC2,2,6,6,7-pentamethyl-3,3-dipropoxyoctane
SMILESCCCOC(CCC(C)(C)C(C)C)(OCCC)C(C)(C)C
InChIInChI=1S/C19H40O2/c1-10-14-20-19(17(5,6)7,21-15-11-2)13-12-18(8,9)16(3)4/h16H,10-15H2,1-9H3
InChIKeyTUBZRLUXHLBWJB-UHFFFAOYSA-N
MW300.53 g/mol
LogP6.04
Rot. Bonds10

About 2,2,6,6,7-pentamethyl-3,3-dipropoxyoctane

2,2,6,6,7-pentamethyl-3,3-dipropoxyoctane (PubChem CID 139690898) has the molecular formula C19H40O2 and a molecular weight of 300.53 g/mol. Its IUPAC name is 2,2,6,6,7-pentamethyl-3,3-dipropoxyoctane.

Molecular Properties

Compound Name2,2,6,6,7-pentamethyl-3,3-dipropoxyoctane
PubChem CID139690898
Molecular FormulaC19H40O2
Molecular Weight300.53 g/mol
Exact Mass300.30
IUPAC Name2,2,6,6,7-pentamethyl-3,3-dipropoxyoctane
SMILESCCCOC(CCC(C)(C)C(C)C)(OCCC)C(C)(C)C
InChIInChI=1S/C19H40O2/c1-10-14-20-19(17(5,6)7,21-15-11-2)13-12-18(8,9)16(3)4/h16H,10-15H2,1-9H3
InChIKeyTUBZRLUXHLBWJB-UHFFFAOYSA-N
XLogP6.04
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.53
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(2,3-dimethylbutan-2-yloxy)-3,3,4-trimethylpentane
CID 170705000
6-ethyl-2,3,3-trimethylnonane
CID 57492087
2,2,3-trimethyl-1-propoxybutane-1,1-diamine
CID 19813602
2,3,3-trimethyloctadecane
CID 90966938
ethane;2,3,3-trimethyloctane
CID 142049944
1-(1,1-dipropoxyethoxy)propane
CID 21433420
3-methyl-3-(3,3,4-trimethylpentoxy)butan-1-amine
CID 153375570
methane;tris(2-methyl-2-propoxypropane)
CID 160767059
3-methyl-N-propan-2-yl-3-propoxyhexan-2-imine
CID 153491631
2,3,3,7,8-pentamethyldecane
CID 91370129
(3S)-2,2-dimethyl-3-propan-2-ylhexan-3-ol
CID 59910933
(4S)-2,4-dimethyl-4-propan-2-ylheptane
CID 58432708

Frequently Asked Questions

What is the IUPAC name of 2,2,6,6,7-pentamethyl-3,3-dipropoxyoctane?
The IUPAC name of 2,2,6,6,7-pentamethyl-3,3-dipropoxyoctane (CID 139690898) is 2,2,6,6,7-pentamethyl-3,3-dipropoxyoctane.
What is the SMILES notation for 2,2,6,6,7-pentamethyl-3,3-dipropoxyoctane?
The canonical SMILES for 2,2,6,6,7-pentamethyl-3,3-dipropoxyoctane is CCCOC(CCC(C)(C)C(C)C)(OCCC)C(C)(C)C.
What is the InChIKey of 2,2,6,6,7-pentamethyl-3,3-dipropoxyoctane?
The InChIKey is TUBZRLUXHLBWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H40O2/c1-10-14-20-19(17(5,6)7,21-15-11-2)13-12-18(8,9)16(3)4/h16H,10-15H2,1-9H3.
What are the key properties of 2,2,6,6,7-pentamethyl-3,3-dipropoxyoctane?
2,2,6,6,7-pentamethyl-3,3-dipropoxyoctane has a molecular weight of 300.53 g/mol, XLogP of 6.04, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,6,6,7-pentamethyl-3,3-dipropoxyoctane is sourced from PubChem (CID 139690898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).