7-methyloct-1-en-5-yne

C9H14 — CID 174059005

IUPAC7-methyloct-1-en-5-yne
SMILESC=CCCC#CC(C)C
InChIInChI=1S/C9H14/c1-4-5-6-7-8-9(2)3/h4,9H,1,5-6H2,2-3H3
InChIKeySJYVDYRTMVHHTB-UHFFFAOYSA-N
MW122.21 g/mol
LogP2.61
Rot. Bonds2

About 7-methyloct-1-en-5-yne

7-methyloct-1-en-5-yne (PubChem CID 174059005) has the molecular formula C9H14 and a molecular weight of 122.21 g/mol. Its IUPAC name is 7-methyloct-1-en-5-yne.

Molecular Properties

Compound Name7-methyloct-1-en-5-yne
PubChem CID174059005
Molecular FormulaC9H14
Molecular Weight122.21 g/mol
Exact Mass122.11
IUPAC Name7-methyloct-1-en-5-yne
SMILESC=CCCC#CC(C)C
InChIInChI=1S/C9H14/c1-4-5-6-7-8-9(2)3/h4,9H,1,5-6H2,2-3H3
InChIKeySJYVDYRTMVHHTB-UHFFFAOYSA-N
XLogP2.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.21
LogP ≤ 52.61
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

9-methyldec-1-en-5-yne
CID 123574839
4-methyl-1-prop-2-enoxypent-2-yne
CID 57470526
(7E)-nona-1,7-dien-5-yne
CID 15529252
5-(3-methylbut-1-ynyl)nona-1,8-dien-5-ol
CID 10774684
6-methylhept-4-yn-1-amine
CID 21391829
buta-1,3-diene;2-methylpropane
CID 161376198
2,8,9-trimethyldec-3-yne
CID 159280610
(7R)-2,7,9-trimethyldec-3-yne
CID 159280614
4,9-dimethyldeca-2,7-diyne
CID 173015468
7-[hept-6-en-2-ynoxy(methyl)phosphoryl]oxyhept-1-en-5-yne
CID 118644182
4-methoxy-2-methyl-1-oct-7-en-3-ynylbenzene
CID 134977382
tri(propan-2-yl)-undec-1-en-6-yn-5-yloxysilane
CID 15638524

Frequently Asked Questions

What is the IUPAC name of 7-methyloct-1-en-5-yne?
The IUPAC name of 7-methyloct-1-en-5-yne (CID 174059005) is 7-methyloct-1-en-5-yne.
What is the SMILES notation for 7-methyloct-1-en-5-yne?
The canonical SMILES for 7-methyloct-1-en-5-yne is C=CCCC#CC(C)C.
What is the InChIKey of 7-methyloct-1-en-5-yne?
The InChIKey is SJYVDYRTMVHHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14/c1-4-5-6-7-8-9(2)3/h4,9H,1,5-6H2,2-3H3.
What are the key properties of 7-methyloct-1-en-5-yne?
7-methyloct-1-en-5-yne has a molecular weight of 122.21 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyloct-1-en-5-yne is sourced from PubChem (CID 174059005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).