3-methylhept-5-en-1-yne

C8H12 — CID 123154929

IUPAC3-methylhept-5-en-1-yne
SMILESC#CC(C)CC=CC
InChIInChI=1S/C8H12/c1-4-6-7-8(3)5-2/h2,4,6,8H,7H2,1,3H3
InChIKeyQLDCVFKGMYXPNQ-UHFFFAOYSA-N
MW108.18 g/mol
LogP2.22
Rot. Bonds2

About 3-methylhept-5-en-1-yne

3-methylhept-5-en-1-yne (PubChem CID 123154929) has the molecular formula C8H12 and a molecular weight of 108.18 g/mol. Its IUPAC name is 3-methylhept-5-en-1-yne.

Molecular Properties

Compound Name3-methylhept-5-en-1-yne
PubChem CID123154929
Molecular FormulaC8H12
Molecular Weight108.18 g/mol
Exact Mass108.09
IUPAC Name3-methylhept-5-en-1-yne
SMILESC#CC(C)CC=CC
InChIInChI=1S/C8H12/c1-4-6-7-8(3)5-2/h2,4,6,8H,7H2,1,3H3
InChIKeyQLDCVFKGMYXPNQ-UHFFFAOYSA-N
XLogP2.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.18
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

8-methyldeca-1,5-dien-9-yne
CID 123619930
N-but-2-enyl-N,2-dimethylbut-3-yn-1-amine
CID 71353434
ethane;(E)-5-methylhex-2-ene
CID 143114143
5-bromohex-2-ene
CID 53438987
ethane;5-methylhex-2-ene;propane
CID 143336274
(E)-5-methylhept-2-ene
CID 5364849
(E,2S)-2-prop-2-ynylhex-4-en-1-ol
CID 139218208
(E)-3-methylhept-5-enenitrile
CID 88850435
(3S,5Z)-3-methylhepta-1,5-diene
CID 24884419
(E)-2-methylhept-5-en-3-ol
CID 12592438
5-ethyl-6-methylhept-2-ene
CID 54081587
ethane;(Z)-5-methoxyhex-2-ene
CID 145378965

Frequently Asked Questions

What is the IUPAC name of 3-methylhept-5-en-1-yne?
The IUPAC name of 3-methylhept-5-en-1-yne (CID 123154929) is 3-methylhept-5-en-1-yne.
What is the SMILES notation for 3-methylhept-5-en-1-yne?
The canonical SMILES for 3-methylhept-5-en-1-yne is C#CC(C)CC=CC.
What is the InChIKey of 3-methylhept-5-en-1-yne?
The InChIKey is QLDCVFKGMYXPNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12/c1-4-6-7-8(3)5-2/h2,4,6,8H,7H2,1,3H3.
What are the key properties of 3-methylhept-5-en-1-yne?
3-methylhept-5-en-1-yne has a molecular weight of 108.18 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylhept-5-en-1-yne is sourced from PubChem (CID 123154929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).