(2R,7S)-4-chloro-7-hexyl-2-propyloxepane

C15H29ClO — CID 102310953

IUPAC(2R,7S)-4-chloro-7-hexyl-2-propyloxepane
SMILESCCCCCC[C@H]1CCC(Cl)C[C@@H](CCC)O1
InChIInChI=1S/C15H29ClO/c1-3-5-6-7-9-14-11-10-13(16)12-15(17-14)8-4-2/h13-15H,3-12H2,1-2H3/t13?,14-,15+/m0/s1
InChIKeyIPGCEDQQGMJCIH-NOYMGPGASA-N
MW260.85 g/mol
LogP5.30
Rot. Bonds7

About (2R,7S)-4-chloro-7-hexyl-2-propyloxepane

(2R,7S)-4-chloro-7-hexyl-2-propyloxepane (PubChem CID 102310953) has the molecular formula C15H29ClO and a molecular weight of 260.85 g/mol. Its IUPAC name is (2R,7S)-4-chloro-7-hexyl-2-propyloxepane.

Molecular Properties

Compound Name(2R,7S)-4-chloro-7-hexyl-2-propyloxepane
PubChem CID102310953
Molecular FormulaC15H29ClO
Molecular Weight260.85 g/mol
Exact Mass260.19
IUPAC Name(2R,7S)-4-chloro-7-hexyl-2-propyloxepane
SMILESCCCCCC[C@H]1CCC(Cl)C[C@@H](CCC)O1
InChIInChI=1S/C15H29ClO/c1-3-5-6-7-9-14-11-10-13(16)12-15(17-14)8-4-2/h13-15H,3-12H2,1-2H3/t13?,14-,15+/m0/s1
InChIKeyIPGCEDQQGMJCIH-NOYMGPGASA-N
XLogP5.30
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500260.85
LogP ≤ 55.30
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

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Frequently Asked Questions

What is the IUPAC name of (2R,7S)-4-chloro-7-hexyl-2-propyloxepane?
The IUPAC name of (2R,7S)-4-chloro-7-hexyl-2-propyloxepane (CID 102310953) is (2R,7S)-4-chloro-7-hexyl-2-propyloxepane.
What is the SMILES notation for (2R,7S)-4-chloro-7-hexyl-2-propyloxepane?
The canonical SMILES for (2R,7S)-4-chloro-7-hexyl-2-propyloxepane is CCCCCC[C@H]1CCC(Cl)C[C@@H](CCC)O1.
What is the InChIKey of (2R,7S)-4-chloro-7-hexyl-2-propyloxepane?
The InChIKey is IPGCEDQQGMJCIH-NOYMGPGASA-N. The full InChI is InChI=1S/C15H29ClO/c1-3-5-6-7-9-14-11-10-13(16)12-15(17-14)8-4-2/h13-15H,3-12H2,1-2H3/t13?,14-,15+/m0/s1.
What are the key properties of (2R,7S)-4-chloro-7-hexyl-2-propyloxepane?
(2R,7S)-4-chloro-7-hexyl-2-propyloxepane has a molecular weight of 260.85 g/mol, XLogP of 5.30, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,7S)-4-chloro-7-hexyl-2-propyloxepane is sourced from PubChem (CID 102310953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).