6-Methyl-5-hepten-1-yne

C8H12 — CID 519983

IUPAC6-methylhept-5-en-1-yne
SMILESCC(=CCCC#C)C
InChIInChI=1S/C8H12/c1-4-5-6-7-8(2)3/h1,7H,5-6H2,2-3H3
InChIKeyUDNVVNDNOWKDGK-UHFFFAOYSA-N
MW108.18 g/mol
LogP2.80
Rot. Bonds2

About 6-Methyl-5-hepten-1-yne

6-Methyl-5-hepten-1-yne (PubChem CID 519983) has the molecular formula C8H12 and a molecular weight of 108.18 g/mol. Its IUPAC name is 6-methylhept-5-en-1-yne.

Molecular Properties

Compound Name6-Methyl-5-hepten-1-yne
PubChem CID519983
Molecular FormulaC8H12
Molecular Weight108.18 g/mol
Exact Mass108.09
IUPAC Name6-methylhept-5-en-1-yne
SMILESCC(=CCCC#C)C
InChIInChI=1S/C8H12/c1-4-5-6-7-8(2)3/h1,7H,5-6H2,2-3H3
InChIKeyUDNVVNDNOWKDGK-UHFFFAOYSA-N
XLogP2.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms8
Complexity116

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.18
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2,5-Dimethyl-1,4-hexadiene
CID 523037
3,7-Dimethyl-3,6-octadien-1-yne
CID 53646631
(3E)-4-Ethyl-3-nonen-5-yne
CID 5368780
3,5-Dimethylhex-3-en-1-yne
CID 6366132
5,9,14,18,22-Pentamethyl-tricosa-5,9,13,17,21-pentaen-1-yne
CID 14544609
5,9,14,18-Tetramethyl-docosa-5,9,13,17-tetraene-1,21-diyne
CID 14544610
(E)-Pent-1-yne-3-ene, 3-ethyl-
CID 5462864
(5E)-8-fluoro-2,5-dimethylocta-1,5-dien-3-yne
CID 13757540
(5E)-6,10-Dimethyl-5,9-undecadien-1-yne
CID 5365876
7-Methyl-3-methyleneoct-6-en-1-yne
CID 11018920
(3Z)-3,7-Dimethyl-3,6-octadien-1-yne
CID 14496262
(5Z)-8-fluoro-2,5-dimethylocta-1,5-dien-3-yne
CID 134992749

Frequently Asked Questions

What is the IUPAC name of 6-Methyl-5-hepten-1-yne?
The IUPAC name of 6-Methyl-5-hepten-1-yne (CID 519983) is 6-methylhept-5-en-1-yne.
What is the SMILES notation for 6-Methyl-5-hepten-1-yne?
The canonical SMILES for 6-Methyl-5-hepten-1-yne is CC(=CCCC#C)C.
What is the InChIKey of 6-Methyl-5-hepten-1-yne?
The InChIKey is UDNVVNDNOWKDGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12/c1-4-5-6-7-8(2)3/h1,7H,5-6H2,2-3H3.
What are the key properties of 6-Methyl-5-hepten-1-yne?
6-Methyl-5-hepten-1-yne has a molecular weight of 108.18 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-Methyl-5-hepten-1-yne is sourced from PubChem (CID 519983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).