methyl (2E)-3,7-dimethylocta-2,7-dienoate

C11H18O2 — CID 12877602

IUPACmethyl (2E)-3,7-dimethylocta-2,7-dienoate
SMILESC=C(C)CCC/C(C)=C/C(=O)OC
InChIInChI=1S/C11H18O2/c1-9(2)6-5-7-10(3)8-11(12)13-4/h8H,1,5-7H2,2-4H3/b10-8+
InChIKeyMQSYVOPYVMFVMW-CSKARUKUSA-N
MW182.26 g/mol
LogP2.85
Rot. Bonds5

About methyl (2E)-3,7-dimethylocta-2,7-dienoate

methyl (2E)-3,7-dimethylocta-2,7-dienoate (PubChem CID 12877602) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is methyl (2E)-3,7-dimethylocta-2,7-dienoate.

Molecular Properties

Compound Namemethyl (2E)-3,7-dimethylocta-2,7-dienoate
PubChem CID12877602
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Namemethyl (2E)-3,7-dimethylocta-2,7-dienoate
SMILESC=C(C)CCC/C(C)=C/C(=O)OC
InChIInChI=1S/C11H18O2/c1-9(2)6-5-7-10(3)8-11(12)13-4/h8H,1,5-7H2,2-4H3/b10-8+
InChIKeyMQSYVOPYVMFVMW-CSKARUKUSA-N
XLogP2.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Geranyl Acetate
CID 1549026
Methyl geranate
CID 5365910
Geranyl tiglate
CID 5367785
Neryl acetate
CID 1549025
Neryl propionate
CID 5365982
Ethyl 2-decenoate, (2E)-
CID 5463904
Methyl 2-nonenoate
CID 5368076
Geranyl propionate
CID 5355853
Methyl oct-2-enoate
CID 5364532
Methyl 2,4-decadienoate, (2E,4Z)-
CID 6436336
Farnesyl acetate
CID 94403
Ethyl 2-octenoate, (2E)-
CID 5364399

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-3,7-dimethylocta-2,7-dienoate?
The IUPAC name of methyl (2E)-3,7-dimethylocta-2,7-dienoate (CID 12877602) is methyl (2E)-3,7-dimethylocta-2,7-dienoate.
What is the SMILES notation for methyl (2E)-3,7-dimethylocta-2,7-dienoate?
The canonical SMILES for methyl (2E)-3,7-dimethylocta-2,7-dienoate is C=C(C)CCC/C(C)=C/C(=O)OC.
What is the InChIKey of methyl (2E)-3,7-dimethylocta-2,7-dienoate?
The InChIKey is MQSYVOPYVMFVMW-CSKARUKUSA-N. The full InChI is InChI=1S/C11H18O2/c1-9(2)6-5-7-10(3)8-11(12)13-4/h8H,1,5-7H2,2-4H3/b10-8+.
What are the key properties of methyl (2E)-3,7-dimethylocta-2,7-dienoate?
methyl (2E)-3,7-dimethylocta-2,7-dienoate has a molecular weight of 182.26 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-3,7-dimethylocta-2,7-dienoate is sourced from PubChem (CID 12877602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).