methyl 4,8-dimethylnon-7-en-2-ynoate

C12H18O2 — CID 121008774

IUPACmethyl 4,8-dimethylnon-7-en-2-ynoate
SMILESCOC(=O)C#CC(C)CCC=C(C)C
InChIInChI=1S/C12H18O2/c1-10(2)6-5-7-11(3)8-9-12(13)14-4/h6,11H,5,7H2,1-4H3
InChIKeyLYVBLSCCUPNCAA-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.55
Rot. Bonds3

About methyl 4,8-dimethylnon-7-en-2-ynoate

methyl 4,8-dimethylnon-7-en-2-ynoate (PubChem CID 121008774) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is methyl 4,8-dimethylnon-7-en-2-ynoate.

Molecular Properties

Compound Namemethyl 4,8-dimethylnon-7-en-2-ynoate
PubChem CID121008774
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Namemethyl 4,8-dimethylnon-7-en-2-ynoate
SMILESCOC(=O)C#CC(C)CCC=C(C)C
InChIInChI=1S/C12H18O2/c1-10(2)6-5-7-11(3)8-9-12(13)14-4/h6,11H,5,7H2,1-4H3
InChIKeyLYVBLSCCUPNCAA-UHFFFAOYSA-N
XLogP2.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (6S)-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-6,10-dimethylundec-9-en-2-ynoate
CID 46887315
methyl 4-methylhept-6-en-2-ynoate
CID 175580126
dimethyl 2-(4-methylpent-3-enyl)propanedioate
CID 71348601
methyl 4-hydroxypent-2-ynoate
CID 10396859
methyl 5,9-dimethyldeca-3,8-dienoate
CID 71334771
2-(1-hydroxyethyl)-6-methylhept-5-enoic acid
CID 54182717
methyl (4S)-4-hydroxy-6-methylhept-2-ynoate
CID 101477375
methyl (7R)-7,11-dimethyl-3-oxododec-10-enoate
CID 24853912
2,6-dimethylhept-5-enal
CID 158364508
methyl 5-methylhex-4-enoate
CID 10909672
6-methylhept-5-en-2-yl propanoate
CID 3020294
1-hydroxy-3,7-dimethyloct-6-en-2-one
CID 15409470

Frequently Asked Questions

What is the IUPAC name of methyl 4,8-dimethylnon-7-en-2-ynoate?
The IUPAC name of methyl 4,8-dimethylnon-7-en-2-ynoate (CID 121008774) is methyl 4,8-dimethylnon-7-en-2-ynoate.
What is the SMILES notation for methyl 4,8-dimethylnon-7-en-2-ynoate?
The canonical SMILES for methyl 4,8-dimethylnon-7-en-2-ynoate is COC(=O)C#CC(C)CCC=C(C)C.
What is the InChIKey of methyl 4,8-dimethylnon-7-en-2-ynoate?
The InChIKey is LYVBLSCCUPNCAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-10(2)6-5-7-11(3)8-9-12(13)14-4/h6,11H,5,7H2,1-4H3.
What are the key properties of methyl 4,8-dimethylnon-7-en-2-ynoate?
methyl 4,8-dimethylnon-7-en-2-ynoate has a molecular weight of 194.27 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,8-dimethylnon-7-en-2-ynoate is sourced from PubChem (CID 121008774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).