methyl (E)-2,3-dimethylhept-2-enoate

C10H18O2 — CID 15174019

IUPACmethyl (E)-2,3-dimethylhept-2-enoate
SMILESCCCC/C(C)=C(\C)C(=O)OC
InChIInChI=1S/C10H18O2/c1-5-6-7-8(2)9(3)10(11)12-4/h5-7H2,1-4H3/b9-8+
InChIKeyYRBGSWJHVSQHEF-CMDGGOBGSA-N
MW170.25 g/mol
LogP2.69
Rot. Bonds4

About methyl (E)-2,3-dimethylhept-2-enoate

methyl (E)-2,3-dimethylhept-2-enoate (PubChem CID 15174019) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is methyl (E)-2,3-dimethylhept-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2,3-dimethylhept-2-enoate
PubChem CID15174019
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Namemethyl (E)-2,3-dimethylhept-2-enoate
SMILESCCCC/C(C)=C(\C)C(=O)OC
InChIInChI=1S/C10H18O2/c1-5-6-7-8(2)9(3)10(11)12-4/h5-7H2,1-4H3/b9-8+
InChIKeyYRBGSWJHVSQHEF-CMDGGOBGSA-N
XLogP2.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2,3-dimethyltetradec-2-enoate
CID 175495328
azane;methyl 2,3-dimethylhenicos-2-enoate
CID 174823246
dimethyl (Z)-2-butyl-3-methylbut-2-enedioate
CID 88510267
methyl 6-amino-2,3-dimethylhex-2-enoate
CID 57195661
N-methoxy-2,3-dimethylhept-2-enamide
CID 174832986
butyl 2,3-dimethylhept-2-enoate;λ2-stannane
CID 174819045
6-methoxy-4,5-dimethyl-6-oxohex-4-ene-1-sulfonic acid
CID 173131001
dimethyl (Z)-2-dodecyl-3-methylbut-2-enedioate
CID 10853599
methyl 2-methyl-3-propylhex-2-enoate
CID 15856734
azane;methyl 2,3-dimethylpent-2-enoate;hydrochloride
CID 174493764
3-methoxy-2-methylhept-2-enoic acid
CID 90982966
methyl 2-methylidenehexanoate;2-methylprop-2-enoic acid
CID 141470082

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2,3-dimethylhept-2-enoate?
The IUPAC name of methyl (E)-2,3-dimethylhept-2-enoate (CID 15174019) is methyl (E)-2,3-dimethylhept-2-enoate.
What is the SMILES notation for methyl (E)-2,3-dimethylhept-2-enoate?
The canonical SMILES for methyl (E)-2,3-dimethylhept-2-enoate is CCCC/C(C)=C(\C)C(=O)OC.
What is the InChIKey of methyl (E)-2,3-dimethylhept-2-enoate?
The InChIKey is YRBGSWJHVSQHEF-CMDGGOBGSA-N. The full InChI is InChI=1S/C10H18O2/c1-5-6-7-8(2)9(3)10(11)12-4/h5-7H2,1-4H3/b9-8+.
What are the key properties of methyl (E)-2,3-dimethylhept-2-enoate?
methyl (E)-2,3-dimethylhept-2-enoate has a molecular weight of 170.25 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2,3-dimethylhept-2-enoate is sourced from PubChem (CID 15174019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).