4-methylhex-3-en-1-yne

C7H10 — CID 91298692

IUPAC4-methylhex-3-en-1-yne
SMILESC#CC=C(C)CC
InChIInChI=1S/C7H10/c1-4-6-7(3)5-2/h1,6H,5H2,2-3H3
InChIKeyKBXAGHYNLXURCP-UHFFFAOYSA-N
MW94.16 g/mol
LogP1.98
Rot. Bonds1

About 4-methylhex-3-en-1-yne

4-methylhex-3-en-1-yne (PubChem CID 91298692) has the molecular formula C7H10 and a molecular weight of 94.16 g/mol. Its IUPAC name is 4-methylhex-3-en-1-yne.

Molecular Properties

Compound Name4-methylhex-3-en-1-yne
PubChem CID91298692
Molecular FormulaC7H10
Molecular Weight94.16 g/mol
Exact Mass94.08
IUPAC Name4-methylhex-3-en-1-yne
SMILESC#CC=C(C)CC
InChIInChI=1S/C7H10/c1-4-6-7(3)5-2/h1,6H,5H2,2-3H3
InChIKeyKBXAGHYNLXURCP-UHFFFAOYSA-N
XLogP1.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50094.16
LogP ≤ 51.98
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

2-Pentene, 3-methyl-, (2Z)-
CID 643935
2-Methyl-2-pentene
CID 12243
3-Methyl-2-pentene
CID 12014
(E)-3-methylpent-2-ene
CID 642661
3-Methyl-3-hexene, (E)-
CID 5352447
3-Methyl-3-hexene, (Z)-
CID 5357250
3,7-Dimethyl-3,6-octadien-1-yne
CID 53646631
(3E)-4-Ethyl-3-nonen-5-yne
CID 5368780
3-Methyl-3-hexene
CID 138074
3-Hexen-1-yne, (3E)-
CID 5367402
3,5-Dimethylhex-3-en-1-yne
CID 6366132
(E)-Pent-1-yne-3-ene, 3-ethyl-
CID 5462864

Frequently Asked Questions

What is the IUPAC name of 4-methylhex-3-en-1-yne?
The IUPAC name of 4-methylhex-3-en-1-yne (CID 91298692) is 4-methylhex-3-en-1-yne.
What is the SMILES notation for 4-methylhex-3-en-1-yne?
The canonical SMILES for 4-methylhex-3-en-1-yne is C#CC=C(C)CC.
What is the InChIKey of 4-methylhex-3-en-1-yne?
The InChIKey is KBXAGHYNLXURCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10/c1-4-6-7(3)5-2/h1,6H,5H2,2-3H3.
What are the key properties of 4-methylhex-3-en-1-yne?
4-methylhex-3-en-1-yne has a molecular weight of 94.16 g/mol, XLogP of 1.98, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylhex-3-en-1-yne is sourced from PubChem (CID 91298692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).