(3R)-3-(iodomethyl)-7-[(2-methylpropan-2-yl)oxy]hept-1-ene

C12H23IO — CID 131888075

IUPAC(3R)-3-(iodomethyl)-7-[(2-methylpropan-2-yl)oxy]hept-1-ene
SMILESC=C[C@H](CI)CCCCOC(C)(C)C
InChIInChI=1S/C12H23IO/c1-5-11(10-13)8-6-7-9-14-12(2,3)4/h5,11H,1,6-10H2,2-4H3/t11-/m0/s1
InChIKeyJXCWQZDELVCHPW-NSHDSACASA-N
MW310.22 g/mol
LogP4.21
Rot. Bonds7

About (3R)-3-(iodomethyl)-7-[(2-methylpropan-2-yl)oxy]hept-1-ene

(3R)-3-(iodomethyl)-7-[(2-methylpropan-2-yl)oxy]hept-1-ene (PubChem CID 131888075) has the molecular formula C12H23IO and a molecular weight of 310.22 g/mol. Its IUPAC name is (3R)-3-(iodomethyl)-7-[(2-methylpropan-2-yl)oxy]hept-1-ene.

Molecular Properties

Compound Name(3R)-3-(iodomethyl)-7-[(2-methylpropan-2-yl)oxy]hept-1-ene
PubChem CID131888075
Molecular FormulaC12H23IO
Molecular Weight310.22 g/mol
Exact Mass310.08
IUPAC Name(3R)-3-(iodomethyl)-7-[(2-methylpropan-2-yl)oxy]hept-1-ene
SMILESC=C[C@H](CI)CCCCOC(C)(C)C
InChIInChI=1S/C12H23IO/c1-5-11(10-13)8-6-7-9-14-12(2,3)4/h5,11H,1,6-10H2,2-4H3/t11-/m0/s1
InChIKeyJXCWQZDELVCHPW-NSHDSACASA-N
XLogP4.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.22
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (3R)-3-(iodomethyl)-7-[(2-methylpropan-2-yl)oxy]hept-1-ene?
The IUPAC name of (3R)-3-(iodomethyl)-7-[(2-methylpropan-2-yl)oxy]hept-1-ene (CID 131888075) is (3R)-3-(iodomethyl)-7-[(2-methylpropan-2-yl)oxy]hept-1-ene.
What is the SMILES notation for (3R)-3-(iodomethyl)-7-[(2-methylpropan-2-yl)oxy]hept-1-ene?
The canonical SMILES for (3R)-3-(iodomethyl)-7-[(2-methylpropan-2-yl)oxy]hept-1-ene is C=C[C@H](CI)CCCCOC(C)(C)C.
What is the InChIKey of (3R)-3-(iodomethyl)-7-[(2-methylpropan-2-yl)oxy]hept-1-ene?
The InChIKey is JXCWQZDELVCHPW-NSHDSACASA-N. The full InChI is InChI=1S/C12H23IO/c1-5-11(10-13)8-6-7-9-14-12(2,3)4/h5,11H,1,6-10H2,2-4H3/t11-/m0/s1.
What are the key properties of (3R)-3-(iodomethyl)-7-[(2-methylpropan-2-yl)oxy]hept-1-ene?
(3R)-3-(iodomethyl)-7-[(2-methylpropan-2-yl)oxy]hept-1-ene has a molecular weight of 310.22 g/mol, XLogP of 4.21, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(iodomethyl)-7-[(2-methylpropan-2-yl)oxy]hept-1-ene is sourced from PubChem (CID 131888075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).