methyl 4,4-dimethylhex-5-enoate

C9H16O2 — CID 12589761

IUPACmethyl 4,4-dimethylhex-5-enoate
SMILESC=CC(C)(C)CCC(=O)OC
InChIInChI=1S/C9H16O2/c1-5-9(2,3)7-6-8(10)11-4/h5H,1,6-7H2,2-4H3
InChIKeyDBKHMHQHRMFREI-UHFFFAOYSA-N
MW156.22 g/mol
LogP2.15
Rot. Bonds4

About methyl 4,4-dimethylhex-5-enoate

methyl 4,4-dimethylhex-5-enoate (PubChem CID 12589761) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is methyl 4,4-dimethylhex-5-enoate.

Molecular Properties

Compound Namemethyl 4,4-dimethylhex-5-enoate
PubChem CID12589761
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Namemethyl 4,4-dimethylhex-5-enoate
SMILESC=CC(C)(C)CCC(=O)OC
InChIInChI=1S/C9H16O2/c1-5-9(2,3)7-6-8(10)11-4/h5H,1,6-7H2,2-4H3
InChIKeyDBKHMHQHRMFREI-UHFFFAOYSA-N
XLogP2.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4,4-dimethylhex-5-enoate?
The IUPAC name of methyl 4,4-dimethylhex-5-enoate (CID 12589761) is methyl 4,4-dimethylhex-5-enoate.
What is the SMILES notation for methyl 4,4-dimethylhex-5-enoate?
The canonical SMILES for methyl 4,4-dimethylhex-5-enoate is C=CC(C)(C)CCC(=O)OC.
What is the InChIKey of methyl 4,4-dimethylhex-5-enoate?
The InChIKey is DBKHMHQHRMFREI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-5-9(2,3)7-6-8(10)11-4/h5H,1,6-7H2,2-4H3.
What are the key properties of methyl 4,4-dimethylhex-5-enoate?
methyl 4,4-dimethylhex-5-enoate has a molecular weight of 156.22 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,4-dimethylhex-5-enoate is sourced from PubChem (CID 12589761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).