(E)-6,6-dimethyl-1-[(2-methylpropan-2-yl)oxy]hept-3-ene

C13H26O — CID 122630459

IUPAC(E)-6,6-dimethyl-1-[(2-methylpropan-2-yl)oxy]hept-3-ene
SMILESCC(C)(C)C/C=C/CCOC(C)(C)C
InChIInChI=1S/C13H26O/c1-12(2,3)10-8-7-9-11-14-13(4,5)6/h7-8H,9-11H2,1-6H3/b8-7+
InChIKeyVNWSQUDFTXZCAL-BQYQJAHWSA-N
MW198.35 g/mol
LogP4.18
Rot. Bonds4

About (E)-6,6-dimethyl-1-[(2-methylpropan-2-yl)oxy]hept-3-ene

(E)-6,6-dimethyl-1-[(2-methylpropan-2-yl)oxy]hept-3-ene (PubChem CID 122630459) has the molecular formula C13H26O and a molecular weight of 198.35 g/mol. Its IUPAC name is (E)-6,6-dimethyl-1-[(2-methylpropan-2-yl)oxy]hept-3-ene.

Molecular Properties

Compound Name(E)-6,6-dimethyl-1-[(2-methylpropan-2-yl)oxy]hept-3-ene
PubChem CID122630459
Molecular FormulaC13H26O
Molecular Weight198.35 g/mol
Exact Mass198.20
IUPAC Name(E)-6,6-dimethyl-1-[(2-methylpropan-2-yl)oxy]hept-3-ene
SMILESCC(C)(C)C/C=C/CCOC(C)(C)C
InChIInChI=1S/C13H26O/c1-12(2,3)10-8-7-9-11-14-13(4,5)6/h7-8H,9-11H2,1-6H3/b8-7+
InChIKeyVNWSQUDFTXZCAL-BQYQJAHWSA-N
XLogP4.18
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.35
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(Z)-7-[(2-methylpropan-2-yl)oxy]hept-4-en-2-one
CID 118473565
(4Z,7Z)-2,2,10,10-tetramethylundeca-4,7-diene
CID 176844045
3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]butane
CID 546092
(E)-2,2,9-trimethyldec-4-ene
CID 176646418
4,4-dimethyl-1-[(2-methylpropan-2-yl)oxy]pent-1-ene
CID 76700833
CID 173486869
CID 173486869
(Z)-2,2-dimethyl-8-[(2-methylpropan-2-yl)oxy]oct-3-ene
CID 59344635
2-methyl-2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propane
CID 134597159
(Z)-N,6,6-trimethyl-N-propylhept-3-en-1-amine
CID 130370580
2,2-dimethyl-1-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]propane
CID 134553502
(3Z,6Z,9Z)-12,12-dimethyltrideca-3,6,9-triene
CID 158835556
2-methyl-2-(2-nitrosoethoxy)propane
CID 90857384

Frequently Asked Questions

What is the IUPAC name of (E)-6,6-dimethyl-1-[(2-methylpropan-2-yl)oxy]hept-3-ene?
The IUPAC name of (E)-6,6-dimethyl-1-[(2-methylpropan-2-yl)oxy]hept-3-ene (CID 122630459) is (E)-6,6-dimethyl-1-[(2-methylpropan-2-yl)oxy]hept-3-ene.
What is the SMILES notation for (E)-6,6-dimethyl-1-[(2-methylpropan-2-yl)oxy]hept-3-ene?
The canonical SMILES for (E)-6,6-dimethyl-1-[(2-methylpropan-2-yl)oxy]hept-3-ene is CC(C)(C)C/C=C/CCOC(C)(C)C.
What is the InChIKey of (E)-6,6-dimethyl-1-[(2-methylpropan-2-yl)oxy]hept-3-ene?
The InChIKey is VNWSQUDFTXZCAL-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H26O/c1-12(2,3)10-8-7-9-11-14-13(4,5)6/h7-8H,9-11H2,1-6H3/b8-7+.
What are the key properties of (E)-6,6-dimethyl-1-[(2-methylpropan-2-yl)oxy]hept-3-ene?
(E)-6,6-dimethyl-1-[(2-methylpropan-2-yl)oxy]hept-3-ene has a molecular weight of 198.35 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6,6-dimethyl-1-[(2-methylpropan-2-yl)oxy]hept-3-ene is sourced from PubChem (CID 122630459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).