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

C10H18O2 — CID 15174020

IUPACmethyl (Z)-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-HJWRWDBZSA-N
MW170.25 g/mol
LogP2.69
Rot. Bonds4

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

methyl (Z)-2,3-dimethylhept-2-enoate (PubChem CID 15174020) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is methyl (Z)-2,3-dimethylhept-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2,3-dimethylhept-2-enoate
PubChem CID15174020
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Namemethyl (Z)-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-HJWRWDBZSA-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 geranate
CID 5365910
Geranyl tiglate
CID 5367785
Methyl farnesoate
CID 5275508
Methyl nerate
CID 5365912
Methyl 3,7-dimethylocta-2,6-dienoate
CID 70917
Methyl 3-methyl-2-hexenoate
CID 574152
Geranyl Angelate
CID 38988903
2-Butenoic acid, 2-methyl-, 3,7-dimethyl-2,6-octadienyl ester, (E,Z)-
CID 20836217
Dimethyl 4,5-dimethyl-1,4-cyclohexadiene-1,2-dicarboxylate
CID 600973
Ethyl 2-methyl-2-nonenoate
CID 5466549
Methyl (Z,E)-farnesoate
CID 12527597
(E)-2-Octenyl 2-methyl-(E)-2-butenoate
CID 5367738

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2,3-dimethylhept-2-enoate?
The IUPAC name of methyl (Z)-2,3-dimethylhept-2-enoate (CID 15174020) is methyl (Z)-2,3-dimethylhept-2-enoate.
What is the SMILES notation for methyl (Z)-2,3-dimethylhept-2-enoate?
The canonical SMILES for methyl (Z)-2,3-dimethylhept-2-enoate is CCCC/C(C)=C(/C)C(=O)OC.
What is the InChIKey of methyl (Z)-2,3-dimethylhept-2-enoate?
The InChIKey is YRBGSWJHVSQHEF-HJWRWDBZSA-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 (Z)-2,3-dimethylhept-2-enoate?
methyl (Z)-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 (Z)-2,3-dimethylhept-2-enoate is sourced from PubChem (CID 15174020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).