methyl 2,2,7,7-tetramethyl-6-oxodec-9-en-4-ynoate

C15H22O3 — CID 10083468

IUPACmethyl 2,2,7,7-tetramethyl-6-oxodec-9-en-4-ynoate
SMILESC=CCC(C)(C)C(=O)C#CCC(C)(C)C(=O)OC
InChIInChI=1S/C15H22O3/c1-7-10-14(2,3)12(16)9-8-11-15(4,5)13(17)18-6/h7H,1,10-11H2,2-6H3
InChIKeyPFZVURFZBSAKTR-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.75
Rot. Bonds5

About methyl 2,2,7,7-tetramethyl-6-oxodec-9-en-4-ynoate

methyl 2,2,7,7-tetramethyl-6-oxodec-9-en-4-ynoate (PubChem CID 10083468) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is methyl 2,2,7,7-tetramethyl-6-oxodec-9-en-4-ynoate.

Molecular Properties

Compound Namemethyl 2,2,7,7-tetramethyl-6-oxodec-9-en-4-ynoate
PubChem CID10083468
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Namemethyl 2,2,7,7-tetramethyl-6-oxodec-9-en-4-ynoate
SMILESC=CCC(C)(C)C(=O)C#CCC(C)(C)C(=O)OC
InChIInChI=1S/C15H22O3/c1-7-10-14(2,3)12(16)9-8-11-15(4,5)13(17)18-6/h7H,1,10-11H2,2-6H3
InChIKeyPFZVURFZBSAKTR-UHFFFAOYSA-N
XLogP2.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

Methyl 2-acetyl-2-allylpent-4-ene-1-oate
CID 77235
Ethyl 2-prop-2-enyl-2-prop-1-ynylpent-4-enoate
CID 13426812
Methyl 3,3-dimethyl-2-prop-2-ynylpent-4-enoate
CID 14056978
Ethyl 2,2-bis(prop-2-enyl)pent-4-enoate
CID 12624745
Methyl 3,3-dimethylhex-5-enoate
CID 12676513
Ethyl 2,2-diethylpent-4-enoate
CID 12728705
Ethyl 2-ethyl-2-methylpent-4-enoate
CID 85943057
Dimethyl 2-but-2-ynyl-2-prop-2-enylpropanedioate
CID 11127938
Dimethyl 2-pent-2-ynyl-2-prop-2-enylpropanedioate
CID 11955056
Methyl 2-acetyl-2-methyl-4-pentenoate
CID 13355101
Methyl 2-ethyl-2-methylpent-4-enoate
CID 14714437
Methyl 2-prop-2-ynylpent-4-enoate
CID 102368824

Frequently Asked Questions

What is the IUPAC name of methyl 2,2,7,7-tetramethyl-6-oxodec-9-en-4-ynoate?
The IUPAC name of methyl 2,2,7,7-tetramethyl-6-oxodec-9-en-4-ynoate (CID 10083468) is methyl 2,2,7,7-tetramethyl-6-oxodec-9-en-4-ynoate.
What is the SMILES notation for methyl 2,2,7,7-tetramethyl-6-oxodec-9-en-4-ynoate?
The canonical SMILES for methyl 2,2,7,7-tetramethyl-6-oxodec-9-en-4-ynoate is C=CCC(C)(C)C(=O)C#CCC(C)(C)C(=O)OC.
What is the InChIKey of methyl 2,2,7,7-tetramethyl-6-oxodec-9-en-4-ynoate?
The InChIKey is PFZVURFZBSAKTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-7-10-14(2,3)12(16)9-8-11-15(4,5)13(17)18-6/h7H,1,10-11H2,2-6H3.
What are the key properties of methyl 2,2,7,7-tetramethyl-6-oxodec-9-en-4-ynoate?
methyl 2,2,7,7-tetramethyl-6-oxodec-9-en-4-ynoate has a molecular weight of 250.34 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2,7,7-tetramethyl-6-oxodec-9-en-4-ynoate is sourced from PubChem (CID 10083468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).