methyl 3,4-dimethylhex-5-enoate

C9H16O2 — CID 12589764

IUPACmethyl 3,4-dimethylhex-5-enoate
SMILESC=CC(C)C(C)CC(=O)OC
InChIInChI=1S/C9H16O2/c1-5-7(2)8(3)6-9(10)11-4/h5,7-8H,1,6H2,2-4H3
InChIKeyDYEWMUSGHQYISV-UHFFFAOYSA-N
MW156.22 g/mol
LogP2.01
Rot. Bonds4

About methyl 3,4-dimethylhex-5-enoate

methyl 3,4-dimethylhex-5-enoate (PubChem CID 12589764) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is methyl 3,4-dimethylhex-5-enoate.

Molecular Properties

Compound Namemethyl 3,4-dimethylhex-5-enoate
PubChem CID12589764
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Namemethyl 3,4-dimethylhex-5-enoate
SMILESC=CC(C)C(C)CC(=O)OC
InChIInChI=1S/C9H16O2/c1-5-7(2)8(3)6-9(10)11-4/h5,7-8H,1,6H2,2-4H3
InChIKeyDYEWMUSGHQYISV-UHFFFAOYSA-N
XLogP2.01
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 ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-Cyclohexene-1-carboxylic acid, methyl ester
CID 96926
3-Cyclohexene-1-carboxylic acid, 2,6,6-trimethyl-, methyl ester
CID 12082921
Butanoic acid, 2-methyl-, 5-hexen-1-yl ester
CID 58240624
2-(2-Methylpropyl)pent-4-enoic acid
CID 13010743
2-Propyl-4-pentenoic Acid Methyl Ester
CID 21593437
Methyl trans-2,6,6-trimethyl-3-cyclohexene-1-carboxylate
CID 12082923
Propan-2-yl 2-propylpent-4-enoate
CID 44395658
Methyl 2-isopropyl-4-pentenoate
CID 192001
Methyl 2-prop-2-enylpent-4-enoate
CID 574630
Methyl 2-methylcyclohex-3-ene-1-carboxylate
CID 13062703
Ethyl alpha-allylisovalerate
CID 13246109
Ethyl 2,2-dimethylhex-5-enoate
CID 14906730

Frequently Asked Questions

What is the IUPAC name of methyl 3,4-dimethylhex-5-enoate?
The IUPAC name of methyl 3,4-dimethylhex-5-enoate (CID 12589764) is methyl 3,4-dimethylhex-5-enoate.
What is the SMILES notation for methyl 3,4-dimethylhex-5-enoate?
The canonical SMILES for methyl 3,4-dimethylhex-5-enoate is C=CC(C)C(C)CC(=O)OC.
What is the InChIKey of methyl 3,4-dimethylhex-5-enoate?
The InChIKey is DYEWMUSGHQYISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-5-7(2)8(3)6-9(10)11-4/h5,7-8H,1,6H2,2-4H3.
What are the key properties of methyl 3,4-dimethylhex-5-enoate?
methyl 3,4-dimethylhex-5-enoate has a molecular weight of 156.22 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4-dimethylhex-5-enoate is sourced from PubChem (CID 12589764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).