(E)-6,6-dimethylhept-3-ene

C9H18 — CID 21014713

IUPAC(E)-6,6-dimethylhept-3-ene
SMILESCC/C=C/CC(C)(C)C
InChIInChI=1S/C9H18/c1-5-6-7-8-9(2,3)4/h6-7H,5,8H2,1-4H3/b7-6+
InChIKeyXQWKBMWSOBYNIR-VOTSOKGWSA-N
MW126.24 g/mol
LogP3.39
Rot. Bonds2

About (E)-6,6-dimethylhept-3-ene

(E)-6,6-dimethylhept-3-ene (PubChem CID 21014713) has the molecular formula C9H18 and a molecular weight of 126.24 g/mol. Its IUPAC name is (E)-6,6-dimethylhept-3-ene.

Molecular Properties

Compound Name(E)-6,6-dimethylhept-3-ene
PubChem CID21014713
Molecular FormulaC9H18
Molecular Weight126.24 g/mol
Exact Mass126.14
IUPAC Name(E)-6,6-dimethylhept-3-ene
SMILESCC/C=C/CC(C)(C)C
InChIInChI=1S/C9H18/c1-5-6-7-8-9(2,3)4/h6-7H,5,8H2,1-4H3/b7-6+
InChIKeyXQWKBMWSOBYNIR-VOTSOKGWSA-N
XLogP3.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.24
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

Humulene
CID 5281520
3,4,4-Trimethyl-2-pentene
CID 11738
2-Methyl-3-heptene, (3E)-
CID 5357255
4-Octene, (4E)-
CID 5357253
4-Octene, (4Z)-
CID 5364446
3-Hexene, 2,2-dimethyl-, (Z)-
CID 5357260
2,4,4,6,6-Pentamethyl-2-heptene
CID 170244
3-Hexene, 2,2-dimethyl-
CID 5357261
3,5,5-Trimethyl-2-hexene
CID 5365055
2,6,6,9-Tetramethyl-cycloundeca-1,4,8-triene
CID 6508206
(E)-2,2-Dimethylhept-3-ene
CID 5352650
3,4,4-Trimethyl-2-pentene, (2E)-
CID 5357254

Frequently Asked Questions

What is the IUPAC name of (E)-6,6-dimethylhept-3-ene?
The IUPAC name of (E)-6,6-dimethylhept-3-ene (CID 21014713) is (E)-6,6-dimethylhept-3-ene.
What is the SMILES notation for (E)-6,6-dimethylhept-3-ene?
The canonical SMILES for (E)-6,6-dimethylhept-3-ene is CC/C=C/CC(C)(C)C.
What is the InChIKey of (E)-6,6-dimethylhept-3-ene?
The InChIKey is XQWKBMWSOBYNIR-VOTSOKGWSA-N. The full InChI is InChI=1S/C9H18/c1-5-6-7-8-9(2,3)4/h6-7H,5,8H2,1-4H3/b7-6+.
What are the key properties of (E)-6,6-dimethylhept-3-ene?
(E)-6,6-dimethylhept-3-ene has a molecular weight of 126.24 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6,6-dimethylhept-3-ene is sourced from PubChem (CID 21014713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).