2-[4-(iodomethyl)-4-prop-2-enylhept-6-enoxy]oxane

C16H27IO2 — CID 170442135

IUPAC2-[4-(iodomethyl)-4-prop-2-enylhept-6-enoxy]oxane
SMILESC=CCC(CI)(CC=C)CCCOC1CCCCO1
InChIInChI=1S/C16H27IO2/c1-3-9-16(14-17,10-4-2)11-7-13-19-15-8-5-6-12-18-15/h3-4,15H,1-2,5-14H2
InChIKeyDAHOEPOCHMKPBJ-UHFFFAOYSA-N
MW378.29 g/mol
LogP4.88
Rot. Bonds10

About 2-[4-(iodomethyl)-4-prop-2-enylhept-6-enoxy]oxane

2-[4-(iodomethyl)-4-prop-2-enylhept-6-enoxy]oxane (PubChem CID 170442135) has the molecular formula C16H27IO2 and a molecular weight of 378.29 g/mol. Its IUPAC name is 2-[4-(iodomethyl)-4-prop-2-enylhept-6-enoxy]oxane.

Molecular Properties

Compound Name2-[4-(iodomethyl)-4-prop-2-enylhept-6-enoxy]oxane
PubChem CID170442135
Molecular FormulaC16H27IO2
Molecular Weight378.29 g/mol
Exact Mass378.11
IUPAC Name2-[4-(iodomethyl)-4-prop-2-enylhept-6-enoxy]oxane
SMILESC=CCC(CI)(CC=C)CCCOC1CCCCO1
InChIInChI=1S/C16H27IO2/c1-3-9-16(14-17,10-4-2)11-7-13-19-15-8-5-6-12-18-15/h3-4,15H,1-2,5-14H2
InChIKeyDAHOEPOCHMKPBJ-UHFFFAOYSA-N
XLogP4.88
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.29
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-(iodomethyl)-4-prop-2-enylhept-6-enoxy]oxane?
The IUPAC name of 2-[4-(iodomethyl)-4-prop-2-enylhept-6-enoxy]oxane (CID 170442135) is 2-[4-(iodomethyl)-4-prop-2-enylhept-6-enoxy]oxane.
What is the SMILES notation for 2-[4-(iodomethyl)-4-prop-2-enylhept-6-enoxy]oxane?
The canonical SMILES for 2-[4-(iodomethyl)-4-prop-2-enylhept-6-enoxy]oxane is C=CCC(CI)(CC=C)CCCOC1CCCCO1.
What is the InChIKey of 2-[4-(iodomethyl)-4-prop-2-enylhept-6-enoxy]oxane?
The InChIKey is DAHOEPOCHMKPBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27IO2/c1-3-9-16(14-17,10-4-2)11-7-13-19-15-8-5-6-12-18-15/h3-4,15H,1-2,5-14H2.
What are the key properties of 2-[4-(iodomethyl)-4-prop-2-enylhept-6-enoxy]oxane?
2-[4-(iodomethyl)-4-prop-2-enylhept-6-enoxy]oxane has a molecular weight of 378.29 g/mol, XLogP of 4.88, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(iodomethyl)-4-prop-2-enylhept-6-enoxy]oxane is sourced from PubChem (CID 170442135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).