methyl (E)-3-methylnon-3-enoate

C11H20O2 — CID 121218626

IUPACmethyl (E)-3-methylnon-3-enoate
SMILESCCCCC/C=C(\C)CC(=O)OC
InChIInChI=1S/C11H20O2/c1-4-5-6-7-8-10(2)9-11(12)13-3/h8H,4-7,9H2,1-3H3/b10-8+
InChIKeyXUSSILGYCDDJQT-CSKARUKUSA-N
MW184.28 g/mol
LogP3.08
Rot. Bonds6

About methyl (E)-3-methylnon-3-enoate

methyl (E)-3-methylnon-3-enoate (PubChem CID 121218626) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is methyl (E)-3-methylnon-3-enoate.

Molecular Properties

Compound Namemethyl (E)-3-methylnon-3-enoate
PubChem CID121218626
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Namemethyl (E)-3-methylnon-3-enoate
SMILESCCCCC/C=C(\C)CC(=O)OC
InChIInChI=1S/C11H20O2/c1-4-5-6-7-8-10(2)9-11(12)13-3/h8H,4-7,9H2,1-3H3/b10-8+
InChIKeyXUSSILGYCDDJQT-CSKARUKUSA-N
XLogP3.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-4-methyldec-4-en-2-one
CID 15267519
methyl 2-methyloct-2-enoate
CID 71403822
methyl (E)-3-(3-oxopropyl)non-3-enoate
CID 5370129
2-methylnon-2-enyl propanoate
CID 5066536
(E)-3-methylnon-3-ene
CID 5364647
2-methyldec-2-enyl acetate
CID 123999734
methyl (Z)-undec-5-enoate
CID 11469683
(Z)-3-methylheptadec-3-ene
CID 159647191
3-methylicos-3-ene
CID 91445266
(Z)-3-methylpentadec-3-ene
CID 14954714
3-methyloctadec-3-ene
CID 91073568
methyl (Z)-dotriacont-15-enoate
CID 100966062

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-methylnon-3-enoate?
The IUPAC name of methyl (E)-3-methylnon-3-enoate (CID 121218626) is methyl (E)-3-methylnon-3-enoate.
What is the SMILES notation for methyl (E)-3-methylnon-3-enoate?
The canonical SMILES for methyl (E)-3-methylnon-3-enoate is CCCCC/C=C(\C)CC(=O)OC.
What is the InChIKey of methyl (E)-3-methylnon-3-enoate?
The InChIKey is XUSSILGYCDDJQT-CSKARUKUSA-N. The full InChI is InChI=1S/C11H20O2/c1-4-5-6-7-8-10(2)9-11(12)13-3/h8H,4-7,9H2,1-3H3/b10-8+.
What are the key properties of methyl (E)-3-methylnon-3-enoate?
methyl (E)-3-methylnon-3-enoate has a molecular weight of 184.28 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-methylnon-3-enoate is sourced from PubChem (CID 121218626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).