2-(4-methyl-4-prop-2-enylhept-6-enoxy)oxane

C16H28O2 — CID 170442125

IUPAC2-(4-methyl-4-prop-2-enylhept-6-enoxy)oxane
SMILESC=CCC(C)(CC=C)CCCOC1CCCCO1
InChIInChI=1S/C16H28O2/c1-4-10-16(3,11-5-2)12-8-14-18-15-9-6-7-13-17-15/h4-5,15H,1-2,6-14H2,3H3
InChIKeySZYBUMBHTGYAKA-UHFFFAOYSA-N
MW252.40 g/mol
LogP4.47
Rot. Bonds9

About 2-(4-methyl-4-prop-2-enylhept-6-enoxy)oxane

2-(4-methyl-4-prop-2-enylhept-6-enoxy)oxane (PubChem CID 170442125) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is 2-(4-methyl-4-prop-2-enylhept-6-enoxy)oxane.

Molecular Properties

Compound Name2-(4-methyl-4-prop-2-enylhept-6-enoxy)oxane
PubChem CID170442125
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Name2-(4-methyl-4-prop-2-enylhept-6-enoxy)oxane
SMILESC=CCC(C)(CC=C)CCCOC1CCCCO1
InChIInChI=1S/C16H28O2/c1-4-10-16(3,11-5-2)12-8-14-18-15-9-6-7-13-17-15/h4-5,15H,1-2,6-14H2,3H3
InChIKeySZYBUMBHTGYAKA-UHFFFAOYSA-N
XLogP4.47
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-4-prop-2-enylhept-6-enoxy)oxane?
The IUPAC name of 2-(4-methyl-4-prop-2-enylhept-6-enoxy)oxane (CID 170442125) is 2-(4-methyl-4-prop-2-enylhept-6-enoxy)oxane.
What is the SMILES notation for 2-(4-methyl-4-prop-2-enylhept-6-enoxy)oxane?
The canonical SMILES for 2-(4-methyl-4-prop-2-enylhept-6-enoxy)oxane is C=CCC(C)(CC=C)CCCOC1CCCCO1.
What is the InChIKey of 2-(4-methyl-4-prop-2-enylhept-6-enoxy)oxane?
The InChIKey is SZYBUMBHTGYAKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O2/c1-4-10-16(3,11-5-2)12-8-14-18-15-9-6-7-13-17-15/h4-5,15H,1-2,6-14H2,3H3.
What are the key properties of 2-(4-methyl-4-prop-2-enylhept-6-enoxy)oxane?
2-(4-methyl-4-prop-2-enylhept-6-enoxy)oxane has a molecular weight of 252.40 g/mol, XLogP of 4.47, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-4-prop-2-enylhept-6-enoxy)oxane is sourced from PubChem (CID 170442125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).