2-heptan-2-yloxane

C12H24O — CID 67835602

IUPAC2-heptan-2-yloxane
SMILESCCCCCC(C)C1CCCCO1
InChIInChI=1S/C12H24O/c1-3-4-5-8-11(2)12-9-6-7-10-13-12/h11-12H,3-10H2,1-2H3
InChIKeyFMGIFQKCWMEXKY-UHFFFAOYSA-N
MW184.32 g/mol
LogP3.77
Rot. Bonds5

About 2-heptan-2-yloxane

2-heptan-2-yloxane (PubChem CID 67835602) has the molecular formula C12H24O and a molecular weight of 184.32 g/mol. Its IUPAC name is 2-heptan-2-yloxane.

Molecular Properties

Compound Name2-heptan-2-yloxane
PubChem CID67835602
Molecular FormulaC12H24O
Molecular Weight184.32 g/mol
Exact Mass184.18
IUPAC Name2-heptan-2-yloxane
SMILESCCCCCC(C)C1CCCCO1
InChIInChI=1S/C12H24O/c1-3-4-5-8-11(2)12-9-6-7-10-13-12/h11-12H,3-10H2,1-2H3
InChIKeyFMGIFQKCWMEXKY-UHFFFAOYSA-N
XLogP3.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.32
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(5,6-dimethyldecan-2-yl)oxolane
CID 144527054
1-(oxan-2-yl)tridecan-1-amine
CID 115846551
N-methyl-1-(oxolan-2-yl)hexan-1-amine
CID 65331605
1-(oxan-2-yl)heptylhydrazine
CID 105293967
(1S)-1-[(2R)-oxolan-2-yl]hexan-1-ol
CID 10997513
(2S)-2-[(1R)-1-iodohexyl]oxolane
CID 101448708
magnesium;2-pentan-2-yloxane;chloride
CID 163490029
(1R)-1-[(2R)-oxolan-2-yl]tridecan-1-ol
CID 11086843
1-(oxolan-2-yl)heptan-1-ol
CID 65331076
(2S)-2-[(2R)-oxan-2-yl]propan-1-ol
CID 102227489
(2R)-2-[(2R)-oxan-2-yl]propan-1-ol
CID 124662505
1,3-bis(oxan-2-yl)butan-1-ol
CID 173130770

Frequently Asked Questions

What is the IUPAC name of 2-heptan-2-yloxane?
The IUPAC name of 2-heptan-2-yloxane (CID 67835602) is 2-heptan-2-yloxane.
What is the SMILES notation for 2-heptan-2-yloxane?
The canonical SMILES for 2-heptan-2-yloxane is CCCCCC(C)C1CCCCO1.
What is the InChIKey of 2-heptan-2-yloxane?
The InChIKey is FMGIFQKCWMEXKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O/c1-3-4-5-8-11(2)12-9-6-7-10-13-12/h11-12H,3-10H2,1-2H3.
What are the key properties of 2-heptan-2-yloxane?
2-heptan-2-yloxane has a molecular weight of 184.32 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptan-2-yloxane is sourced from PubChem (CID 67835602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).