(3S)-2,2,5-trimethyl-3-[(3S)-2,2,5-trimethylhexan-3-yl]oxyhexane

C18H38O — CID 129395749

IUPAC(3S)-2,2,5-trimethyl-3-[(3S)-2,2,5-trimethylhexan-3-yl]oxyhexane
SMILESCC(C)C[C@H](O[C@@H](CC(C)C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C18H38O/c1-13(2)11-15(17(5,6)7)19-16(12-14(3)4)18(8,9)10/h13-16H,11-12H2,1-10H3/t15-,16-/m0/s1
InChIKeyKCVSGTNHJWMNNM-HOTGVXAUSA-N
MW270.50 g/mol
LogP5.92
Rot. Bonds6

About (3S)-2,2,5-trimethyl-3-[(3S)-2,2,5-trimethylhexan-3-yl]oxyhexane

(3S)-2,2,5-trimethyl-3-[(3S)-2,2,5-trimethylhexan-3-yl]oxyhexane (PubChem CID 129395749) has the molecular formula C18H38O and a molecular weight of 270.50 g/mol. Its IUPAC name is (3S)-2,2,5-trimethyl-3-[(3S)-2,2,5-trimethylhexan-3-yl]oxyhexane.

Molecular Properties

Compound Name(3S)-2,2,5-trimethyl-3-[(3S)-2,2,5-trimethylhexan-3-yl]oxyhexane
PubChem CID129395749
Molecular FormulaC18H38O
Molecular Weight270.50 g/mol
Exact Mass270.29
IUPAC Name(3S)-2,2,5-trimethyl-3-[(3S)-2,2,5-trimethylhexan-3-yl]oxyhexane
SMILESCC(C)C[C@H](O[C@@H](CC(C)C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C18H38O/c1-13(2)11-15(17(5,6)7)19-16(12-14(3)4)18(8,9)10/h13-16H,11-12H2,1-10H3/t15-,16-/m0/s1
InChIKeyKCVSGTNHJWMNNM-HOTGVXAUSA-N
XLogP5.92
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500270.50
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(3R)-2,2,5-trimethylhexan-3-amine
CID 93312693
4-(2,6-dimethylheptan-4-yloxy)-2,6-dimethylheptane
CID 18359494
2,4-dimethylpentane
CID 157050020
2,2,4,6-tetramethylheptan-3-ol
CID 89214446
tert-butyl carbamate;2,4-dimethylpentane
CID 177025582
2-[2-(2,2,5-trimethylheptan-3-yloxy)propoxy]propan-1-ol
CID 142712323
2,4-dimethylpentane;methane
CID 159476318
(4S)-2-methyl-4-propan-2-yloxypentane
CID 155647514
(2R)-2,4-dimethyl-1-[(2-methylpropan-2-yl)oxy]pentane
CID 174384089
3,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]hexane
CID 91085775
3-methyl-1-[(2-methylpropan-2-yl)oxy]butan-1-ol
CID 87926743
propan-2-olate;2,2,6,6-tetramethylheptane-3,5-diolate;yttrium(3+)
CID 174304970

Frequently Asked Questions

What is the IUPAC name of (3S)-2,2,5-trimethyl-3-[(3S)-2,2,5-trimethylhexan-3-yl]oxyhexane?
The IUPAC name of (3S)-2,2,5-trimethyl-3-[(3S)-2,2,5-trimethylhexan-3-yl]oxyhexane (CID 129395749) is (3S)-2,2,5-trimethyl-3-[(3S)-2,2,5-trimethylhexan-3-yl]oxyhexane.
What is the SMILES notation for (3S)-2,2,5-trimethyl-3-[(3S)-2,2,5-trimethylhexan-3-yl]oxyhexane?
The canonical SMILES for (3S)-2,2,5-trimethyl-3-[(3S)-2,2,5-trimethylhexan-3-yl]oxyhexane is CC(C)C[C@H](O[C@@H](CC(C)C)C(C)(C)C)C(C)(C)C.
What is the InChIKey of (3S)-2,2,5-trimethyl-3-[(3S)-2,2,5-trimethylhexan-3-yl]oxyhexane?
The InChIKey is KCVSGTNHJWMNNM-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H38O/c1-13(2)11-15(17(5,6)7)19-16(12-14(3)4)18(8,9)10/h13-16H,11-12H2,1-10H3/t15-,16-/m0/s1.
What are the key properties of (3S)-2,2,5-trimethyl-3-[(3S)-2,2,5-trimethylhexan-3-yl]oxyhexane?
(3S)-2,2,5-trimethyl-3-[(3S)-2,2,5-trimethylhexan-3-yl]oxyhexane has a molecular weight of 270.50 g/mol, XLogP of 5.92, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2,2,5-trimethyl-3-[(3S)-2,2,5-trimethylhexan-3-yl]oxyhexane is sourced from PubChem (CID 129395749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).