(E)-6,6-dimethylhept-3-en-1-yne

C9H14 — CID 58527512

IUPAC(E)-6,6-dimethylhept-3-en-1-yne
SMILESC#C/C=C/CC(C)(C)C
InChIInChI=1S/C9H14/c1-5-6-7-8-9(2,3)4/h1,6-7H,8H2,2-4H3/b7-6+
InChIKeyRGIHIQGGRJLPEF-VOTSOKGWSA-N
MW122.21 g/mol
LogP2.61
Rot. Bonds1

About (E)-6,6-dimethylhept-3-en-1-yne

(E)-6,6-dimethylhept-3-en-1-yne (PubChem CID 58527512) has the molecular formula C9H14 and a molecular weight of 122.21 g/mol. Its IUPAC name is (E)-6,6-dimethylhept-3-en-1-yne.

Molecular Properties

Compound Name(E)-6,6-dimethylhept-3-en-1-yne
PubChem CID58527512
Molecular FormulaC9H14
Molecular Weight122.21 g/mol
Exact Mass122.11
IUPAC Name(E)-6,6-dimethylhept-3-en-1-yne
SMILESC#C/C=C/CC(C)(C)C
InChIInChI=1S/C9H14/c1-5-6-7-8-9(2,3)4/h1,6-7H,8H2,2-4H3/b7-6+
InChIKeyRGIHIQGGRJLPEF-VOTSOKGWSA-N
XLogP2.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.21
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

trans-4,4-Dimethyl-2-hexene
CID 5352664
cis-5,5-Dimethyl-2-hexene
CID 5364964
5,5-Dimethyl-2-hexene
CID 5463192
4,4-Dimethyl-2-hexene
CID 140555
(Z)-4,4-Dimethylhex-2-ene
CID 6430914
5,5-Dimethylhex-2-ene
CID 142369
(E)-2,2,6,6-tetramethylhept-3-ene
CID 20740439
6-Dimeth-yl-3-heptene
CID 21014713
(Z)-6,6-dimethylhept-3-ene
CID 58596106
Dineopentyl-ethylene
CID 138439
3-Hexen-1-yne, 5,5-dimethyl-
CID 522732
Non-enediyne
CID 54465640

Frequently Asked Questions

What is the IUPAC name of (E)-6,6-dimethylhept-3-en-1-yne?
The IUPAC name of (E)-6,6-dimethylhept-3-en-1-yne (CID 58527512) is (E)-6,6-dimethylhept-3-en-1-yne.
What is the SMILES notation for (E)-6,6-dimethylhept-3-en-1-yne?
The canonical SMILES for (E)-6,6-dimethylhept-3-en-1-yne is C#C/C=C/CC(C)(C)C.
What is the InChIKey of (E)-6,6-dimethylhept-3-en-1-yne?
The InChIKey is RGIHIQGGRJLPEF-VOTSOKGWSA-N. The full InChI is InChI=1S/C9H14/c1-5-6-7-8-9(2,3)4/h1,6-7H,8H2,2-4H3/b7-6+.
What are the key properties of (E)-6,6-dimethylhept-3-en-1-yne?
(E)-6,6-dimethylhept-3-en-1-yne has a molecular weight of 122.21 g/mol, XLogP of 2.61, 1 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-en-1-yne is sourced from PubChem (CID 58527512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).