methyl 6-cyclohexyl-9,9-dimethyldec-7-ynoate

C19H32O2 — CID 102590119

IUPACmethyl 6-cyclohexyl-9,9-dimethyldec-7-ynoate
SMILESCOC(=O)CCCCC(C#CC(C)(C)C)C1CCCCC1
InChIInChI=1S/C19H32O2/c1-19(2,3)15-14-17(16-10-6-5-7-11-16)12-8-9-13-18(20)21-4/h16-17H,5-13H2,1-4H3
InChIKeyKOYWEFNCFKVBNR-UHFFFAOYSA-N
MW292.46 g/mol
LogP4.97
Rot. Bonds6

About methyl 6-cyclohexyl-9,9-dimethyldec-7-ynoate

methyl 6-cyclohexyl-9,9-dimethyldec-7-ynoate (PubChem CID 102590119) has the molecular formula C19H32O2 and a molecular weight of 292.46 g/mol. Its IUPAC name is methyl 6-cyclohexyl-9,9-dimethyldec-7-ynoate.

Molecular Properties

Compound Namemethyl 6-cyclohexyl-9,9-dimethyldec-7-ynoate
PubChem CID102590119
Molecular FormulaC19H32O2
Molecular Weight292.46 g/mol
Exact Mass292.24
IUPAC Namemethyl 6-cyclohexyl-9,9-dimethyldec-7-ynoate
SMILESCOC(=O)CCCCC(C#CC(C)(C)C)C1CCCCC1
InChIInChI=1S/C19H32O2/c1-19(2,3)15-14-17(16-10-6-5-7-11-16)12-8-9-13-18(20)21-4/h16-17H,5-13H2,1-4H3
InChIKeyKOYWEFNCFKVBNR-UHFFFAOYSA-N
XLogP4.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.46
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-cyclohexyl-9,9-dimethyldec-7-ynoate?
The IUPAC name of methyl 6-cyclohexyl-9,9-dimethyldec-7-ynoate (CID 102590119) is methyl 6-cyclohexyl-9,9-dimethyldec-7-ynoate.
What is the SMILES notation for methyl 6-cyclohexyl-9,9-dimethyldec-7-ynoate?
The canonical SMILES for methyl 6-cyclohexyl-9,9-dimethyldec-7-ynoate is COC(=O)CCCCC(C#CC(C)(C)C)C1CCCCC1.
What is the InChIKey of methyl 6-cyclohexyl-9,9-dimethyldec-7-ynoate?
The InChIKey is KOYWEFNCFKVBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O2/c1-19(2,3)15-14-17(16-10-6-5-7-11-16)12-8-9-13-18(20)21-4/h16-17H,5-13H2,1-4H3.
What are the key properties of methyl 6-cyclohexyl-9,9-dimethyldec-7-ynoate?
methyl 6-cyclohexyl-9,9-dimethyldec-7-ynoate has a molecular weight of 292.46 g/mol, XLogP of 4.97, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-cyclohexyl-9,9-dimethyldec-7-ynoate is sourced from PubChem (CID 102590119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).