7-chloro-2,4,4-trimethyl-2-propoxyoctane

C14H29ClO — CID 175624784

IUPAC7-chloro-2,4,4-trimethyl-2-propoxyoctane
SMILESCCCOC(C)(C)CC(C)(C)CCC(C)Cl
InChIInChI=1S/C14H29ClO/c1-7-10-16-14(5,6)11-13(3,4)9-8-12(2)15/h12H,7-11H2,1-6H3
InChIKeyPNTXXFVHTOGXIN-UHFFFAOYSA-N
MW248.84 g/mol
LogP5.02
Rot. Bonds8

About 7-chloro-2,4,4-trimethyl-2-propoxyoctane

7-chloro-2,4,4-trimethyl-2-propoxyoctane (PubChem CID 175624784) has the molecular formula C14H29ClO and a molecular weight of 248.84 g/mol. Its IUPAC name is 7-chloro-2,4,4-trimethyl-2-propoxyoctane.

Molecular Properties

Compound Name7-chloro-2,4,4-trimethyl-2-propoxyoctane
PubChem CID175624784
Molecular FormulaC14H29ClO
Molecular Weight248.84 g/mol
Exact Mass248.19
IUPAC Name7-chloro-2,4,4-trimethyl-2-propoxyoctane
SMILESCCCOC(C)(C)CC(C)(C)CCC(C)Cl
InChIInChI=1S/C14H29ClO/c1-7-10-16-14(5,6)11-13(3,4)9-8-12(2)15/h12H,7-11H2,1-6H3
InChIKeyPNTXXFVHTOGXIN-UHFFFAOYSA-N
XLogP5.02
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500248.84
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5-chloro-1-(2,3-dimethylpentan-2-yloxy)-2,2-dimethylhexane
CID 175625445
2-methyl-2-propoxyhexane
CID 91043348
4-(2,4,4,6-tetramethylheptan-2-yloxy)butane-2-thiol
CID 156522374
2,6-dichloro-6-methyldodecane
CID 175075248
2,6-dichloro-2,3,3-trimethylheptane
CID 89224094
1-(1,1-dipropoxyethoxy)propane
CID 21433420
1-(1-methoxy-2-methylpropan-2-yl)oxy-3-methyl-3-propoxybutane
CID 123855545
4-(3-methyl-3-propoxybutoxy)pentanamide
CID 164574576
ethane;4-(3-methyl-3-propoxybutoxy)pentanamide
CID 164574575
2-dodecyl-N-[6-(3-methoxy-3-methylbutoxy)-2,2,4,4,6-pentamethylheptyl]tetradecanamide
CID 123414340
methane;tris(2-methyl-2-propoxypropane)
CID 160767059
2-chloro-4,4-dimethyloctane
CID 64718117

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2,4,4-trimethyl-2-propoxyoctane?
The IUPAC name of 7-chloro-2,4,4-trimethyl-2-propoxyoctane (CID 175624784) is 7-chloro-2,4,4-trimethyl-2-propoxyoctane.
What is the SMILES notation for 7-chloro-2,4,4-trimethyl-2-propoxyoctane?
The canonical SMILES for 7-chloro-2,4,4-trimethyl-2-propoxyoctane is CCCOC(C)(C)CC(C)(C)CCC(C)Cl.
What is the InChIKey of 7-chloro-2,4,4-trimethyl-2-propoxyoctane?
The InChIKey is PNTXXFVHTOGXIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29ClO/c1-7-10-16-14(5,6)11-13(3,4)9-8-12(2)15/h12H,7-11H2,1-6H3.
What are the key properties of 7-chloro-2,4,4-trimethyl-2-propoxyoctane?
7-chloro-2,4,4-trimethyl-2-propoxyoctane has a molecular weight of 248.84 g/mol, XLogP of 5.02, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2,4,4-trimethyl-2-propoxyoctane is sourced from PubChem (CID 175624784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).