4-chloro-3-nonyloxane

C14H27ClO — CID 13087293

IUPAC4-chloro-3-nonyloxane
SMILESCCCCCCCCCC1COCCC1Cl
InChIInChI=1S/C14H27ClO/c1-2-3-4-5-6-7-8-9-13-12-16-11-10-14(13)15/h13-14H,2-12H2,1H3
InChIKeyLXBONYHEZQPJLN-UHFFFAOYSA-N
MW246.82 g/mol
LogP4.77
Rot. Bonds8

About 4-chloro-3-nonyloxane

4-chloro-3-nonyloxane (PubChem CID 13087293) has the molecular formula C14H27ClO and a molecular weight of 246.82 g/mol. Its IUPAC name is 4-chloro-3-nonyloxane.

Molecular Properties

Compound Name4-chloro-3-nonyloxane
PubChem CID13087293
Molecular FormulaC14H27ClO
Molecular Weight246.82 g/mol
Exact Mass246.18
IUPAC Name4-chloro-3-nonyloxane
SMILESCCCCCCCCCC1COCCC1Cl
InChIInChI=1S/C14H27ClO/c1-2-3-4-5-6-7-8-9-13-12-16-11-10-14(13)15/h13-14H,2-12H2,1H3
InChIKeyLXBONYHEZQPJLN-UHFFFAOYSA-N
XLogP4.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.82
LogP ≤ 54.77
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 4-chloro-3-nonyloxane?
The IUPAC name of 4-chloro-3-nonyloxane (CID 13087293) is 4-chloro-3-nonyloxane.
What is the SMILES notation for 4-chloro-3-nonyloxane?
The canonical SMILES for 4-chloro-3-nonyloxane is CCCCCCCCCC1COCCC1Cl.
What is the InChIKey of 4-chloro-3-nonyloxane?
The InChIKey is LXBONYHEZQPJLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27ClO/c1-2-3-4-5-6-7-8-9-13-12-16-11-10-14(13)15/h13-14H,2-12H2,1H3.
What are the key properties of 4-chloro-3-nonyloxane?
4-chloro-3-nonyloxane has a molecular weight of 246.82 g/mol, XLogP of 4.77, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-nonyloxane is sourced from PubChem (CID 13087293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).