(2S,4R)-4-chloro-2-cyclohexyloxepane

C12H21ClO — CID 102310949

IUPAC(2S,4R)-4-chloro-2-cyclohexyloxepane
SMILESCl[C@@H]1CCCO[C@H](C2CCCCC2)C1
InChIInChI=1S/C12H21ClO/c13-11-7-4-8-14-12(9-11)10-5-2-1-3-6-10/h10-12H,1-9H2/t11-,12+/m1/s1
InChIKeyVWIZIHKNFONFPK-NEPJUHHUSA-N
MW216.75 g/mol
LogP3.74
Rot. Bonds1

About (2S,4R)-4-chloro-2-cyclohexyloxepane

(2S,4R)-4-chloro-2-cyclohexyloxepane (PubChem CID 102310949) has the molecular formula C12H21ClO and a molecular weight of 216.75 g/mol. Its IUPAC name is (2S,4R)-4-chloro-2-cyclohexyloxepane.

Molecular Properties

Compound Name(2S,4R)-4-chloro-2-cyclohexyloxepane
PubChem CID102310949
Molecular FormulaC12H21ClO
Molecular Weight216.75 g/mol
Exact Mass216.13
IUPAC Name(2S,4R)-4-chloro-2-cyclohexyloxepane
SMILESCl[C@@H]1CCCO[C@H](C2CCCCC2)C1
InChIInChI=1S/C12H21ClO/c13-11-7-4-8-14-12(9-11)10-5-2-1-3-6-10/h10-12H,1-9H2/t11-,12+/m1/s1
InChIKeyVWIZIHKNFONFPK-NEPJUHHUSA-N
XLogP3.74
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.75
LogP ≤ 53.74
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

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CID 82925517
3-(3-chlorocycloheptyl)oxane
CID 107137865
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CID 13438326
(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran
CID 21122216
2-cyclohexyl-1,4,7,10,13,16,19-heptaoxacyclohenicosane
CID 20522440
2-[(E)-2-[4-(4-cyclohexylcyclohexyl)cyclohexyl]ethenyl]-1,3-dioxane
CID 67763426
2,6,13,17-tetraoxatricyclo[16.4.0.07,12]docosane
CID 23848053
trans-(1S,3S)-1,3-dichlorocyclohexane
CID 22214628
chlorocyclohexane;silane
CID 162121127
(2S,4R,6S)-4-chloro-2-cyclohexyl-6-(2-methylpropyl)oxane
CID 15605027
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CID 18759351
2-[3-(cyclopentylmethyl)cyclobutyl]oxolane
CID 137483754

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-chloro-2-cyclohexyloxepane?
The IUPAC name of (2S,4R)-4-chloro-2-cyclohexyloxepane (CID 102310949) is (2S,4R)-4-chloro-2-cyclohexyloxepane.
What is the SMILES notation for (2S,4R)-4-chloro-2-cyclohexyloxepane?
The canonical SMILES for (2S,4R)-4-chloro-2-cyclohexyloxepane is Cl[C@@H]1CCCO[C@H](C2CCCCC2)C1.
What is the InChIKey of (2S,4R)-4-chloro-2-cyclohexyloxepane?
The InChIKey is VWIZIHKNFONFPK-NEPJUHHUSA-N. The full InChI is InChI=1S/C12H21ClO/c13-11-7-4-8-14-12(9-11)10-5-2-1-3-6-10/h10-12H,1-9H2/t11-,12+/m1/s1.
What are the key properties of (2S,4R)-4-chloro-2-cyclohexyloxepane?
(2S,4R)-4-chloro-2-cyclohexyloxepane has a molecular weight of 216.75 g/mol, XLogP of 3.74, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-chloro-2-cyclohexyloxepane is sourced from PubChem (CID 102310949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).