2,2-dimethyl-1-[3-(3-methylbutoxy)propa-1,2-dienoxy]butane

C14H26O2 — CID 56995350

IUPAC2,2-dimethyl-1-[3-(3-methylbutoxy)propa-1,2-dienoxy]butane
SMILESCCC(C)(C)COC=C=COCCC(C)C
InChIInChI=1S/C14H26O2/c1-6-14(4,5)12-16-10-7-9-15-11-8-13(2)3/h9-10,13H,6,8,11-12H2,1-5H3
InChIKeyXYZMLALEVKBWOO-UHFFFAOYSA-N
MW226.36 g/mol
LogP4.13
Rot. Bonds8

About 2,2-dimethyl-1-[3-(3-methylbutoxy)propa-1,2-dienoxy]butane

2,2-dimethyl-1-[3-(3-methylbutoxy)propa-1,2-dienoxy]butane (PubChem CID 56995350) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is 2,2-dimethyl-1-[3-(3-methylbutoxy)propa-1,2-dienoxy]butane.

Molecular Properties

Compound Name2,2-dimethyl-1-[3-(3-methylbutoxy)propa-1,2-dienoxy]butane
PubChem CID56995350
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Name2,2-dimethyl-1-[3-(3-methylbutoxy)propa-1,2-dienoxy]butane
SMILESCCC(C)(C)COC=C=COCCC(C)C
InChIInChI=1S/C14H26O2/c1-6-14(4,5)12-16-10-7-9-15-11-8-13(2)3/h9-10,13H,6,8,11-12H2,1-5H3
InChIKeyXYZMLALEVKBWOO-UHFFFAOYSA-N
XLogP4.13
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[3-(3-methylbutoxy)propa-1,2-dienoxy]butane?
The IUPAC name of 2,2-dimethyl-1-[3-(3-methylbutoxy)propa-1,2-dienoxy]butane (CID 56995350) is 2,2-dimethyl-1-[3-(3-methylbutoxy)propa-1,2-dienoxy]butane.
What is the SMILES notation for 2,2-dimethyl-1-[3-(3-methylbutoxy)propa-1,2-dienoxy]butane?
The canonical SMILES for 2,2-dimethyl-1-[3-(3-methylbutoxy)propa-1,2-dienoxy]butane is CCC(C)(C)COC=C=COCCC(C)C.
What is the InChIKey of 2,2-dimethyl-1-[3-(3-methylbutoxy)propa-1,2-dienoxy]butane?
The InChIKey is XYZMLALEVKBWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O2/c1-6-14(4,5)12-16-10-7-9-15-11-8-13(2)3/h9-10,13H,6,8,11-12H2,1-5H3.
What are the key properties of 2,2-dimethyl-1-[3-(3-methylbutoxy)propa-1,2-dienoxy]butane?
2,2-dimethyl-1-[3-(3-methylbutoxy)propa-1,2-dienoxy]butane has a molecular weight of 226.36 g/mol, XLogP of 4.13, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[3-(3-methylbutoxy)propa-1,2-dienoxy]butane is sourced from PubChem (CID 56995350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).