prop-2-enyl 3,5,5-trimethylhept-6-enoate

C13H22O2 — CID 126715976

IUPACprop-2-enyl 3,5,5-trimethylhept-6-enoate
SMILESC=CCOC(=O)CC(C)CC(C)(C)C=C
InChIInChI=1S/C13H22O2/c1-6-8-15-12(14)9-11(3)10-13(4,5)7-2/h6-7,11H,1-2,8-10H2,3-5H3
InChIKeyTWVBONNXUAETHD-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.34
Rot. Bonds7

About prop-2-enyl 3,5,5-trimethylhept-6-enoate

prop-2-enyl 3,5,5-trimethylhept-6-enoate (PubChem CID 126715976) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is prop-2-enyl 3,5,5-trimethylhept-6-enoate.

Molecular Properties

Compound Nameprop-2-enyl 3,5,5-trimethylhept-6-enoate
PubChem CID126715976
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Nameprop-2-enyl 3,5,5-trimethylhept-6-enoate
SMILESC=CCOC(=O)CC(C)CC(C)(C)C=C
InChIInChI=1S/C13H22O2/c1-6-8-15-12(14)9-11(3)10-13(4,5)7-2/h6-7,11H,1-2,8-10H2,3-5H3
InChIKeyTWVBONNXUAETHD-UHFFFAOYSA-N
XLogP3.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.34
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 prop-2-enyl 3,5,5-trimethylhept-6-enoate?
The IUPAC name of prop-2-enyl 3,5,5-trimethylhept-6-enoate (CID 126715976) is prop-2-enyl 3,5,5-trimethylhept-6-enoate.
What is the SMILES notation for prop-2-enyl 3,5,5-trimethylhept-6-enoate?
The canonical SMILES for prop-2-enyl 3,5,5-trimethylhept-6-enoate is C=CCOC(=O)CC(C)CC(C)(C)C=C.
What is the InChIKey of prop-2-enyl 3,5,5-trimethylhept-6-enoate?
The InChIKey is TWVBONNXUAETHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-6-8-15-12(14)9-11(3)10-13(4,5)7-2/h6-7,11H,1-2,8-10H2,3-5H3.
What are the key properties of prop-2-enyl 3,5,5-trimethylhept-6-enoate?
prop-2-enyl 3,5,5-trimethylhept-6-enoate has a molecular weight of 210.32 g/mol, XLogP of 3.34, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 3,5,5-trimethylhept-6-enoate is sourced from PubChem (CID 126715976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).