6-deuterio-6-methylhept-3-ene;2,2-dimethylpropane

C13H28 — CID 159586775

IUPAC6-deuterio-6-methylhept-3-ene;2,2-dimethylpropane
SMILESCC(C)(C)C.[2H]C(C)(C)CC=CCC
InChIInChI=1S/C8H16.C5H12/c1-4-5-6-7-8(2)3;1-5(2,3)4/h5-6,8H,4,7H2,1-3H3;1-4H3/i8D;
InChIKeyMJSIGSRGRSFWCG-RKMPQLHESA-N
MW185.37 g/mol
LogP5.05
Rot. Bonds3

About 6-deuterio-6-methylhept-3-ene;2,2-dimethylpropane

6-deuterio-6-methylhept-3-ene;2,2-dimethylpropane (PubChem CID 159586775) has the molecular formula C13H28 and a molecular weight of 185.37 g/mol. Its IUPAC name is 6-deuterio-6-methylhept-3-ene;2,2-dimethylpropane.

Molecular Properties

Compound Name6-deuterio-6-methylhept-3-ene;2,2-dimethylpropane
PubChem CID159586775
Molecular FormulaC13H28
Molecular Weight185.37 g/mol
Exact Mass185.23
IUPAC Name6-deuterio-6-methylhept-3-ene;2,2-dimethylpropane
SMILESCC(C)(C)C.[2H]C(C)(C)CC=CCC
InChIInChI=1S/C8H16.C5H12/c1-4-5-6-7-8(2)3;1-5(2,3)4/h5-6,8H,4,7H2,1-3H3;1-4H3/i8D;
InChIKeyMJSIGSRGRSFWCG-RKMPQLHESA-N
XLogP5.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500185.37
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 6-deuterio-6-methylhept-3-ene;2,2-dimethylpropane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z,3S)-2,2-dimethyloct-5-en-3-ol
CID 158993926
7,7,7-trifluoro-6-methylhept-3-ene
CID 57248627
(E,5S)-5,6,6-trimethylhept-3-ene
CID 134979568
10-methylundeca-3,7-diene
CID 91333064
N-methylhept-4-en-2-amine
CID 123748755
(E)-1,1-dibromohex-3-ene
CID 87991794
(Z)-1,1-dibromohex-3-ene
CID 175999382
6,9-dimethylundec-3-ene
CID 90927797
2,4-dimethylpentane;ethane;6-methylhept-3-ene;propane
CID 144507824
hex-3-ene;hydrochloride
CID 159012047
hex-3-ene;sulfane
CID 174453265
(Z)-1,1,1-trifluorohept-4-en-2-amine
CID 55283427

Frequently Asked Questions

What is the IUPAC name of 6-deuterio-6-methylhept-3-ene;2,2-dimethylpropane?
The IUPAC name of 6-deuterio-6-methylhept-3-ene;2,2-dimethylpropane (CID 159586775) is 6-deuterio-6-methylhept-3-ene;2,2-dimethylpropane.
What is the SMILES notation for 6-deuterio-6-methylhept-3-ene;2,2-dimethylpropane?
The canonical SMILES for 6-deuterio-6-methylhept-3-ene;2,2-dimethylpropane is CC(C)(C)C.[2H]C(C)(C)CC=CCC.
What is the InChIKey of 6-deuterio-6-methylhept-3-ene;2,2-dimethylpropane?
The InChIKey is MJSIGSRGRSFWCG-RKMPQLHESA-N. The full InChI is InChI=1S/C8H16.C5H12/c1-4-5-6-7-8(2)3;1-5(2,3)4/h5-6,8H,4,7H2,1-3H3;1-4H3/i8D;.
What are the key properties of 6-deuterio-6-methylhept-3-ene;2,2-dimethylpropane?
6-deuterio-6-methylhept-3-ene;2,2-dimethylpropane has a molecular weight of 185.37 g/mol, XLogP of 5.05, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-deuterio-6-methylhept-3-ene;2,2-dimethylpropane is sourced from PubChem (CID 159586775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).