2-methylocta-1,7-dien-3-yne

C9H12 — CID 13214144

IUPAC2-methylocta-1,7-dien-3-yne
SMILESC=CCCC#CC(=C)C
InChIInChI=1S/C9H12/c1-4-5-6-7-8-9(2)3/h4H,1-2,5-6H2,3H3
InChIKeyBYJUJFGEASTMPO-UHFFFAOYSA-N
MW120.19 g/mol
LogP2.53
Rot. Bonds2

About 2-methylocta-1,7-dien-3-yne

2-methylocta-1,7-dien-3-yne (PubChem CID 13214144) has the molecular formula C9H12 and a molecular weight of 120.19 g/mol. Its IUPAC name is 2-methylocta-1,7-dien-3-yne.

Molecular Properties

Compound Name2-methylocta-1,7-dien-3-yne
PubChem CID13214144
Molecular FormulaC9H12
Molecular Weight120.19 g/mol
Exact Mass120.09
IUPAC Name2-methylocta-1,7-dien-3-yne
SMILESC=CCCC#CC(=C)C
InChIInChI=1S/C9H12/c1-4-5-6-7-8-9(2)3/h4H,1-2,5-6H2,3H3
InChIKeyBYJUJFGEASTMPO-UHFFFAOYSA-N
XLogP2.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.19
LogP ≤ 52.53
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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Frequently Asked Questions

What is the IUPAC name of 2-methylocta-1,7-dien-3-yne?
The IUPAC name of 2-methylocta-1,7-dien-3-yne (CID 13214144) is 2-methylocta-1,7-dien-3-yne.
What is the SMILES notation for 2-methylocta-1,7-dien-3-yne?
The canonical SMILES for 2-methylocta-1,7-dien-3-yne is C=CCCC#CC(=C)C.
What is the InChIKey of 2-methylocta-1,7-dien-3-yne?
The InChIKey is BYJUJFGEASTMPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12/c1-4-5-6-7-8-9(2)3/h4H,1-2,5-6H2,3H3.
What are the key properties of 2-methylocta-1,7-dien-3-yne?
2-methylocta-1,7-dien-3-yne has a molecular weight of 120.19 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylocta-1,7-dien-3-yne is sourced from PubChem (CID 13214144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).