2,2-dimethyl-3-(2-oct-1-yn-3-yloxypropan-2-yl)undecane

C24H46O — CID 152731804

IUPAC2,2-dimethyl-3-(2-oct-1-yn-3-yloxypropan-2-yl)undecane
SMILESC#CC(CCCCC)OC(C)(C)C(CCCCCCCC)C(C)(C)C
InChIInChI=1S/C24H46O/c1-9-12-14-15-16-18-20-22(23(4,5)6)24(7,8)25-21(11-3)19-17-13-10-2/h3,21-22H,9-10,12-20H2,1-2,4-8H3
InChIKeyZXTZTJWPAHIERY-UHFFFAOYSA-N
MW350.63 g/mol
LogP7.78
Rot. Bonds14

About 2,2-dimethyl-3-(2-oct-1-yn-3-yloxypropan-2-yl)undecane

2,2-dimethyl-3-(2-oct-1-yn-3-yloxypropan-2-yl)undecane (PubChem CID 152731804) has the molecular formula C24H46O and a molecular weight of 350.63 g/mol. Its IUPAC name is 2,2-dimethyl-3-(2-oct-1-yn-3-yloxypropan-2-yl)undecane.

Molecular Properties

Compound Name2,2-dimethyl-3-(2-oct-1-yn-3-yloxypropan-2-yl)undecane
PubChem CID152731804
Molecular FormulaC24H46O
Molecular Weight350.63 g/mol
Exact Mass350.35
IUPAC Name2,2-dimethyl-3-(2-oct-1-yn-3-yloxypropan-2-yl)undecane
SMILESC#CC(CCCCC)OC(C)(C)C(CCCCCCCC)C(C)(C)C
InChIInChI=1S/C24H46O/c1-9-12-14-15-16-18-20-22(23(4,5)6)24(7,8)25-21(11-3)19-17-13-10-2/h3,21-22H,9-10,12-20H2,1-2,4-8H3
InChIKeyZXTZTJWPAHIERY-UHFFFAOYSA-N
XLogP7.78
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.63
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(3-tert-butyl-2-methylundecan-2-yl)oxypiperidine
CID 152672713
2-(3-tert-butyl-2-methylundecan-2-yl)oxyethanol
CID 150498499
tert-butyl non-1-yn-3-yl carbonate
CID 101420781
2-(3-tert-butyl-2-methylundecan-2-yl)oxyacetaldehyde
CID 151299971
3-ethoxyoct-1-yne
CID 20555693
2-(3-tert-butyl-2-methylundecan-2-yl)oxyacetic acid
CID 151672667
4-tert-butyl-3,3-dimethoxy-2,2-dimethyldodecane
CID 152688982
2,3-dimethylbutan-2-yl(oct-1-yn-3-yloxy)silane
CID 123893001
trimethyl-[(3R)-oct-1-yn-3-yl]oxysilane
CID 129404520
1-amino-4-(3-tert-butyl-2-methylundecan-2-yl)oxybutan-2-ol
CID 150797805
3-prop-2-enoxyoct-1-yne
CID 11126647
(3R)-2,2-dimethylpentadecan-3-amine
CID 124525155

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(2-oct-1-yn-3-yloxypropan-2-yl)undecane?
The IUPAC name of 2,2-dimethyl-3-(2-oct-1-yn-3-yloxypropan-2-yl)undecane (CID 152731804) is 2,2-dimethyl-3-(2-oct-1-yn-3-yloxypropan-2-yl)undecane.
What is the SMILES notation for 2,2-dimethyl-3-(2-oct-1-yn-3-yloxypropan-2-yl)undecane?
The canonical SMILES for 2,2-dimethyl-3-(2-oct-1-yn-3-yloxypropan-2-yl)undecane is C#CC(CCCCC)OC(C)(C)C(CCCCCCCC)C(C)(C)C.
What is the InChIKey of 2,2-dimethyl-3-(2-oct-1-yn-3-yloxypropan-2-yl)undecane?
The InChIKey is ZXTZTJWPAHIERY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O/c1-9-12-14-15-16-18-20-22(23(4,5)6)24(7,8)25-21(11-3)19-17-13-10-2/h3,21-22H,9-10,12-20H2,1-2,4-8H3.
What are the key properties of 2,2-dimethyl-3-(2-oct-1-yn-3-yloxypropan-2-yl)undecane?
2,2-dimethyl-3-(2-oct-1-yn-3-yloxypropan-2-yl)undecane has a molecular weight of 350.63 g/mol, XLogP of 7.78, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(2-oct-1-yn-3-yloxypropan-2-yl)undecane is sourced from PubChem (CID 152731804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).