1-(1-chloro-2-methylbutoxy)octane

C13H27ClO — CID 23124320

IUPAC1-(1-chloro-2-methylbutoxy)octane
SMILESCCCCCCCCOC(Cl)C(C)CC
InChIInChI=1S/C13H27ClO/c1-4-6-7-8-9-10-11-15-13(14)12(3)5-2/h12-13H,4-11H2,1-3H3
InChIKeyVRTPWBNUNYUBBS-UHFFFAOYSA-N
MW234.81 g/mol
LogP4.97
Rot. Bonds10

About 1-(1-chloro-2-methylbutoxy)octane

1-(1-chloro-2-methylbutoxy)octane (PubChem CID 23124320) has the molecular formula C13H27ClO and a molecular weight of 234.81 g/mol. Its IUPAC name is 1-(1-chloro-2-methylbutoxy)octane.

Molecular Properties

Compound Name1-(1-chloro-2-methylbutoxy)octane
PubChem CID23124320
Molecular FormulaC13H27ClO
Molecular Weight234.81 g/mol
Exact Mass234.18
IUPAC Name1-(1-chloro-2-methylbutoxy)octane
SMILESCCCCCCCCOC(Cl)C(C)CC
InChIInChI=1S/C13H27ClO/c1-4-6-7-8-9-10-11-15-13(14)12(3)5-2/h12-13H,4-11H2,1-3H3
InChIKeyVRTPWBNUNYUBBS-UHFFFAOYSA-N
XLogP4.97
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.81
LogP ≤ 54.97
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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Related Compounds

1-(1-chloro-2-methylpropoxy)pentane
CID 23124473
1-(1-chloropropoxy)icosane
CID 139652082
1-pentan-3-yloxydecane
CID 173279604
(Z)-1-[1-chloro-1-[(Z)-octadec-9-enoxy]propan-2-yl]oxyoctadec-9-ene;N,N-dimethylmethanamine
CID 87069349
1-heptacontoxyethanol
CID 169098461
1-(1-fluoroethoxy)tridecane
CID 175410550
2-octoxypentan-3-amine
CID 43127877
1-(difluoromethoxy)decane
CID 14400535
1-undecoxypropan-1-ol
CID 139971923
1-hexoxypropylsilane
CID 174351834
1-hexan-2-yloxydecane
CID 57029724
1-heptoxypropan-1-ol
CID 19598529

Frequently Asked Questions

What is the IUPAC name of 1-(1-chloro-2-methylbutoxy)octane?
The IUPAC name of 1-(1-chloro-2-methylbutoxy)octane (CID 23124320) is 1-(1-chloro-2-methylbutoxy)octane.
What is the SMILES notation for 1-(1-chloro-2-methylbutoxy)octane?
The canonical SMILES for 1-(1-chloro-2-methylbutoxy)octane is CCCCCCCCOC(Cl)C(C)CC.
What is the InChIKey of 1-(1-chloro-2-methylbutoxy)octane?
The InChIKey is VRTPWBNUNYUBBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27ClO/c1-4-6-7-8-9-10-11-15-13(14)12(3)5-2/h12-13H,4-11H2,1-3H3.
What are the key properties of 1-(1-chloro-2-methylbutoxy)octane?
1-(1-chloro-2-methylbutoxy)octane has a molecular weight of 234.81 g/mol, XLogP of 4.97, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-chloro-2-methylbutoxy)octane is sourced from PubChem (CID 23124320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).