7-methylocta-5,6-dien-1-yne

C9H12 — CID 91304438

IUPAC7-methylocta-5,6-dien-1-yne
SMILESC#CCCC=C=C(C)C
InChIInChI=1S/C9H12/c1-4-5-6-7-8-9(2)3/h1,7H,5-6H2,2-3H3
InChIKeyPWOBRABGUTYTNP-UHFFFAOYSA-N
MW120.19 g/mol
LogP2.52
Rot. Bonds2

About 7-methylocta-5,6-dien-1-yne

7-methylocta-5,6-dien-1-yne (PubChem CID 91304438) has the molecular formula C9H12 and a molecular weight of 120.19 g/mol. Its IUPAC name is 7-methylocta-5,6-dien-1-yne.

Molecular Properties

Compound Name7-methylocta-5,6-dien-1-yne
PubChem CID91304438
Molecular FormulaC9H12
Molecular Weight120.19 g/mol
Exact Mass120.09
IUPAC Name7-methylocta-5,6-dien-1-yne
SMILESC#CCCC=C=C(C)C
InChIInChI=1S/C9H12/c1-4-5-6-7-8-9(2)3/h1,7H,5-6H2,2-3H3
InChIKeyPWOBRABGUTYTNP-UHFFFAOYSA-N
XLogP2.52
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 ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

6-Methyl-5-hepten-1-yne
CID 519983
(Z)-6-methyloct-5-en-1-yne
CID 10953485
14-Methylpentadeca-12,13-dien-1,7-diyne
CID 11117411
4-Methylidenehepta-1,2-dien-6-yne
CID 13838138
(E)-6-methyloct-5-en-1-yne
CID 10630476
5-Methylidenehepta-1,3-diyne
CID 19908664
5-Methylideneocta-1,3-diyne
CID 19908669
Nona-1,2-dien-6-yne
CID 53652268
Octa-1,2-dien-6-yne
CID 57010013
Octa-5,6-dien-1-yne
CID 57058886
3-Ethyl-6-methylhepta-4,5-dien-1-yne
CID 57058949
5-But-2-ynyldodeca-5,6-dien-1,9-diyne
CID 57210444

Frequently Asked Questions

What is the IUPAC name of 7-methylocta-5,6-dien-1-yne?
The IUPAC name of 7-methylocta-5,6-dien-1-yne (CID 91304438) is 7-methylocta-5,6-dien-1-yne.
What is the SMILES notation for 7-methylocta-5,6-dien-1-yne?
The canonical SMILES for 7-methylocta-5,6-dien-1-yne is C#CCCC=C=C(C)C.
What is the InChIKey of 7-methylocta-5,6-dien-1-yne?
The InChIKey is PWOBRABGUTYTNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12/c1-4-5-6-7-8-9(2)3/h1,7H,5-6H2,2-3H3.
What are the key properties of 7-methylocta-5,6-dien-1-yne?
7-methylocta-5,6-dien-1-yne has a molecular weight of 120.19 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methylocta-5,6-dien-1-yne is sourced from PubChem (CID 91304438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).