1,1-bis(3-chloropropoxy)cyclohexane

C12H22Cl2O2 — CID 139677347

IUPAC1,1-bis(3-chloropropoxy)cyclohexane
SMILESClCCCOC1(OCCCCl)CCCCC1
InChIInChI=1S/C12H22Cl2O2/c13-8-4-10-15-12(16-11-5-9-14)6-2-1-3-7-12/h1-11H2
InChIKeyNGNQZIVKNHVOHF-UHFFFAOYSA-N
MW269.21 g/mol
LogP3.94
Rot. Bonds8

About 1,1-bis(3-chloropropoxy)cyclohexane

1,1-bis(3-chloropropoxy)cyclohexane (PubChem CID 139677347) has the molecular formula C12H22Cl2O2 and a molecular weight of 269.21 g/mol. Its IUPAC name is 1,1-bis(3-chloropropoxy)cyclohexane.

Molecular Properties

Compound Name1,1-bis(3-chloropropoxy)cyclohexane
PubChem CID139677347
Molecular FormulaC12H22Cl2O2
Molecular Weight269.21 g/mol
Exact Mass268.10
IUPAC Name1,1-bis(3-chloropropoxy)cyclohexane
SMILESClCCCOC1(OCCCCl)CCCCC1
InChIInChI=1S/C12H22Cl2O2/c13-8-4-10-15-12(16-11-5-9-14)6-2-1-3-7-12/h1-11H2
InChIKeyNGNQZIVKNHVOHF-UHFFFAOYSA-N
XLogP3.94
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.21
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1,1-dibutoxycyclooctane
CID 18791994
1,1-dibutoxycyclopentane
CID 18792031
1,1-dipropoxycyclodecane
CID 89439642
1,1-bis(chloromethoxy)cyclobutane
CID 23616276
1,1-bis(hept-3-enoxy)cyclohexane
CID 69187054
1,1-dipropoxycyclononane;trimethylphosphane;hydroiodide
CID 175350547
1,1-bis(3,3-dimethylbutoxy)cyclopentane
CID 155455157
1,1-bis(prop-2-enoxy)cyclohexane
CID 10867252
1-hydroperoxy-1-(5-methylhex-5-enoxy)cyclohexane
CID 10680878
1-[4-(1-methoxycyclohexyl)oxybutoxy]cyclohexene
CID 123421371
1-hydroperoxy-1-(2-methoxyethoxy)cyclohexane
CID 10726344
1,1-bis[(2E,4E)-hepta-2,4-dienoxy]cyclohexane
CID 87726391

Frequently Asked Questions

What is the IUPAC name of 1,1-bis(3-chloropropoxy)cyclohexane?
The IUPAC name of 1,1-bis(3-chloropropoxy)cyclohexane (CID 139677347) is 1,1-bis(3-chloropropoxy)cyclohexane.
What is the SMILES notation for 1,1-bis(3-chloropropoxy)cyclohexane?
The canonical SMILES for 1,1-bis(3-chloropropoxy)cyclohexane is ClCCCOC1(OCCCCl)CCCCC1.
What is the InChIKey of 1,1-bis(3-chloropropoxy)cyclohexane?
The InChIKey is NGNQZIVKNHVOHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22Cl2O2/c13-8-4-10-15-12(16-11-5-9-14)6-2-1-3-7-12/h1-11H2.
What are the key properties of 1,1-bis(3-chloropropoxy)cyclohexane?
1,1-bis(3-chloropropoxy)cyclohexane has a molecular weight of 269.21 g/mol, XLogP of 3.94, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(3-chloropropoxy)cyclohexane is sourced from PubChem (CID 139677347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).