5-methylocta-1,2-dien-7-yne

C9H12 — CID 123251919

IUPAC5-methylocta-1,2-dien-7-yne
SMILESC#CCC(C)CC=C=C
InChIInChI=1S/C9H12/c1-4-6-8-9(3)7-5-2/h2,6,9H,1,7-8H2,3H3
InChIKeyQPOJDAKZSGQMDV-UHFFFAOYSA-N
MW120.19 g/mol
LogP2.38
Rot. Bonds3

About 5-methylocta-1,2-dien-7-yne

5-methylocta-1,2-dien-7-yne (PubChem CID 123251919) has the molecular formula C9H12 and a molecular weight of 120.19 g/mol. Its IUPAC name is 5-methylocta-1,2-dien-7-yne.

Molecular Properties

Compound Name5-methylocta-1,2-dien-7-yne
PubChem CID123251919
Molecular FormulaC9H12
Molecular Weight120.19 g/mol
Exact Mass120.09
IUPAC Name5-methylocta-1,2-dien-7-yne
SMILESC#CCC(C)CC=C=C
InChIInChI=1S/C9H12/c1-4-6-8-9(3)7-5-2/h2,6,9H,1,7-8H2,3H3
InChIKeyQPOJDAKZSGQMDV-UHFFFAOYSA-N
XLogP2.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.19
LogP ≤ 52.38
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

(3S)-5-methyloct-1-en-7-yn-3-ol
CID 170044483
4-methylhept-6-ynal
CID 130035295
4-prop-2-ynylnona-1,2-diene
CID 123989680
4-methylnon-1-yne
CID 20743131
1,1-dimethoxy-2,4-dimethylhept-6-yn-1-ol
CID 152518175
(4R)-6,6-dimethyloct-7-en-1-yn-4-ol;methane;(5R)-3,3,5-trimethyloct-1-en-7-yne
CID 161329766
2-methylpent-4-ynal
CID 22901278
2,3-dimethylhex-5-yn-1-amine
CID 81011283
2-methylpent-4-yne-1-sulfinate
CID 90918848
5-methyl-6,8-dimethylidenedeca-1,2-diene
CID 173443886
7-methylocta-1,2-diene
CID 90830179
acetylene;bicyclo[2.2.0]hexane;but-1-ene;4-methylhex-1-yne;prop-1-ene
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Frequently Asked Questions

What is the IUPAC name of 5-methylocta-1,2-dien-7-yne?
The IUPAC name of 5-methylocta-1,2-dien-7-yne (CID 123251919) is 5-methylocta-1,2-dien-7-yne.
What is the SMILES notation for 5-methylocta-1,2-dien-7-yne?
The canonical SMILES for 5-methylocta-1,2-dien-7-yne is C#CCC(C)CC=C=C.
What is the InChIKey of 5-methylocta-1,2-dien-7-yne?
The InChIKey is QPOJDAKZSGQMDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12/c1-4-6-8-9(3)7-5-2/h2,6,9H,1,7-8H2,3H3.
What are the key properties of 5-methylocta-1,2-dien-7-yne?
5-methylocta-1,2-dien-7-yne has a molecular weight of 120.19 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylocta-1,2-dien-7-yne is sourced from PubChem (CID 123251919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).