(2E)-1-chloro-1-deuterio-3,7-dimethylocta-2,6-diene

C10H17Cl — CID 10535222

IUPAC(2E)-1-chloro-1-deuterio-3,7-dimethylocta-2,6-diene
SMILES[2H]C(Cl)/C=C(\C)CCC=C(C)C
InChIInChI=1S/C10H17Cl/c1-9(2)5-4-6-10(3)7-8-11/h5,7H,4,6,8H2,1-3H3/b10-7+/i8D
InChIKeyWLAUCMCTKPXDIY-NNJAVUKISA-N
MW173.71 g/mol
LogP3.92
Rot. Bonds4

About (2E)-1-chloro-1-deuterio-3,7-dimethylocta-2,6-diene

(2E)-1-chloro-1-deuterio-3,7-dimethylocta-2,6-diene (PubChem CID 10535222) has the molecular formula C10H17Cl and a molecular weight of 173.71 g/mol. Its IUPAC name is (2E)-1-chloro-1-deuterio-3,7-dimethylocta-2,6-diene.

Molecular Properties

Compound Name(2E)-1-chloro-1-deuterio-3,7-dimethylocta-2,6-diene
PubChem CID10535222
Molecular FormulaC10H17Cl
Molecular Weight173.71 g/mol
Exact Mass173.11
IUPAC Name(2E)-1-chloro-1-deuterio-3,7-dimethylocta-2,6-diene
SMILES[2H]C(Cl)/C=C(\C)CCC=C(C)C
InChIInChI=1S/C10H17Cl/c1-9(2)5-4-6-10(3)7-8-11/h5,7H,4,6,8H2,1-3H3/b10-7+/i8D
InChIKeyWLAUCMCTKPXDIY-NNJAVUKISA-N
XLogP3.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.71
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(2E,6Z)-1-chloro-3,7,11-trimethyldodeca-2,6,10-triene
CID 10752589
(2E,6E,10E,14E,18E,22E,26E,30E,34E)-1-chloro-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaene
CID 13174780
(10E)-13-chloro-2,6,10-trimethyltrideca-2,6,10-triene
CID 118038499
(6E)-9-chloro-2,6-dimethylnona-2,6-diene
CID 101240427
(10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraene
CID 173158415
(14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 131954652
(6Z,10Z,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 24871318
2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 173324782
12-chloro-2,6,10-trimethyldodeca-2,6,9-triene
CID 176889443
trichloro(3,7-dimethylocta-2,6-dienyl)silane
CID 57376626
(2E,6Z)-1-chloro-3,11-dimethyl-7-(3-methylbut-2-enyl)dodeca-2,6,10-triene
CID 58792351
(6E,10E,15E)-2,6,10,16,20-pentamethylhenicosa-2,6,10,15,19-pentaene
CID 58662859

Frequently Asked Questions

What is the IUPAC name of (2E)-1-chloro-1-deuterio-3,7-dimethylocta-2,6-diene?
The IUPAC name of (2E)-1-chloro-1-deuterio-3,7-dimethylocta-2,6-diene (CID 10535222) is (2E)-1-chloro-1-deuterio-3,7-dimethylocta-2,6-diene.
What is the SMILES notation for (2E)-1-chloro-1-deuterio-3,7-dimethylocta-2,6-diene?
The canonical SMILES for (2E)-1-chloro-1-deuterio-3,7-dimethylocta-2,6-diene is [2H]C(Cl)/C=C(\C)CCC=C(C)C.
What is the InChIKey of (2E)-1-chloro-1-deuterio-3,7-dimethylocta-2,6-diene?
The InChIKey is WLAUCMCTKPXDIY-NNJAVUKISA-N. The full InChI is InChI=1S/C10H17Cl/c1-9(2)5-4-6-10(3)7-8-11/h5,7H,4,6,8H2,1-3H3/b10-7+/i8D.
What are the key properties of (2E)-1-chloro-1-deuterio-3,7-dimethylocta-2,6-diene?
(2E)-1-chloro-1-deuterio-3,7-dimethylocta-2,6-diene has a molecular weight of 173.71 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-chloro-1-deuterio-3,7-dimethylocta-2,6-diene is sourced from PubChem (CID 10535222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).