2-methylpropyl 5,6-dimethyl-3-methylidenehept-5-enoate

C14H24O2 — CID 11816958

IUPAC2-methylpropyl 5,6-dimethyl-3-methylidenehept-5-enoate
SMILESC=C(CC(=O)OCC(C)C)CC(C)=C(C)C
InChIInChI=1S/C14H24O2/c1-10(2)9-16-14(15)8-12(5)7-13(6)11(3)4/h10H,5,7-9H2,1-4,6H3
InChIKeyQJNXQPMVLKRBKJ-UHFFFAOYSA-N
MW224.34 g/mol
LogP3.88
Rot. Bonds6

About 2-methylpropyl 5,6-dimethyl-3-methylidenehept-5-enoate

2-methylpropyl 5,6-dimethyl-3-methylidenehept-5-enoate (PubChem CID 11816958) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is 2-methylpropyl 5,6-dimethyl-3-methylidenehept-5-enoate.

Molecular Properties

Compound Name2-methylpropyl 5,6-dimethyl-3-methylidenehept-5-enoate
PubChem CID11816958
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name2-methylpropyl 5,6-dimethyl-3-methylidenehept-5-enoate
SMILESC=C(CC(=O)OCC(C)C)CC(C)=C(C)C
InChIInChI=1S/C14H24O2/c1-10(2)9-16-14(15)8-12(5)7-13(6)11(3)4/h10H,5,7-9H2,1-4,6H3
InChIKeyQJNXQPMVLKRBKJ-UHFFFAOYSA-N
XLogP3.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 5,6-dimethyl-3-methylidenehept-5-enoate?
The IUPAC name of 2-methylpropyl 5,6-dimethyl-3-methylidenehept-5-enoate (CID 11816958) is 2-methylpropyl 5,6-dimethyl-3-methylidenehept-5-enoate.
What is the SMILES notation for 2-methylpropyl 5,6-dimethyl-3-methylidenehept-5-enoate?
The canonical SMILES for 2-methylpropyl 5,6-dimethyl-3-methylidenehept-5-enoate is C=C(CC(=O)OCC(C)C)CC(C)=C(C)C.
What is the InChIKey of 2-methylpropyl 5,6-dimethyl-3-methylidenehept-5-enoate?
The InChIKey is QJNXQPMVLKRBKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O2/c1-10(2)9-16-14(15)8-12(5)7-13(6)11(3)4/h10H,5,7-9H2,1-4,6H3.
What are the key properties of 2-methylpropyl 5,6-dimethyl-3-methylidenehept-5-enoate?
2-methylpropyl 5,6-dimethyl-3-methylidenehept-5-enoate has a molecular weight of 224.34 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 5,6-dimethyl-3-methylidenehept-5-enoate is sourced from PubChem (CID 11816958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).