1-chloro-7-[(2-methylpropan-2-yl)oxy]heptane

C11H23ClO — CID 14310954

IUPAC1-chloro-7-[(2-methylpropan-2-yl)oxy]heptane
SMILESCC(C)(C)OCCCCCCCCl
InChIInChI=1S/C11H23ClO/c1-11(2,3)13-10-8-6-4-5-7-9-12/h4-10H2,1-3H3
InChIKeyKKNSOFUZWXRYSY-UHFFFAOYSA-N
MW206.76 g/mol
LogP3.99
Rot. Bonds7

About 1-chloro-7-[(2-methylpropan-2-yl)oxy]heptane

1-chloro-7-[(2-methylpropan-2-yl)oxy]heptane (PubChem CID 14310954) has the molecular formula C11H23ClO and a molecular weight of 206.76 g/mol. Its IUPAC name is 1-chloro-7-[(2-methylpropan-2-yl)oxy]heptane.

Molecular Properties

Compound Name1-chloro-7-[(2-methylpropan-2-yl)oxy]heptane
PubChem CID14310954
Molecular FormulaC11H23ClO
Molecular Weight206.76 g/mol
Exact Mass206.14
IUPAC Name1-chloro-7-[(2-methylpropan-2-yl)oxy]heptane
SMILESCC(C)(C)OCCCCCCCCl
InChIInChI=1S/C11H23ClO/c1-11(2,3)13-10-8-6-4-5-7-9-12/h4-10H2,1-3H3
InChIKeyKKNSOFUZWXRYSY-UHFFFAOYSA-N
XLogP3.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.76
LogP ≤ 53.99
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-7-[(2-methylpropan-2-yl)oxy]heptane?
The IUPAC name of 1-chloro-7-[(2-methylpropan-2-yl)oxy]heptane (CID 14310954) is 1-chloro-7-[(2-methylpropan-2-yl)oxy]heptane.
What is the SMILES notation for 1-chloro-7-[(2-methylpropan-2-yl)oxy]heptane?
The canonical SMILES for 1-chloro-7-[(2-methylpropan-2-yl)oxy]heptane is CC(C)(C)OCCCCCCCCl.
What is the InChIKey of 1-chloro-7-[(2-methylpropan-2-yl)oxy]heptane?
The InChIKey is KKNSOFUZWXRYSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23ClO/c1-11(2,3)13-10-8-6-4-5-7-9-12/h4-10H2,1-3H3.
What are the key properties of 1-chloro-7-[(2-methylpropan-2-yl)oxy]heptane?
1-chloro-7-[(2-methylpropan-2-yl)oxy]heptane has a molecular weight of 206.76 g/mol, XLogP of 3.99, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-7-[(2-methylpropan-2-yl)oxy]heptane is sourced from PubChem (CID 14310954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).