propan-2-yl (E)-3-methyl-2-oxodec-6-enoate

C14H24O3 — CID 10657694

IUPACpropan-2-yl (E)-3-methyl-2-oxodec-6-enoate
SMILESCCC/C=C/CCC(C)C(=O)C(=O)OC(C)C
InChIInChI=1S/C14H24O3/c1-5-6-7-8-9-10-12(4)13(15)14(16)17-11(2)3/h7-8,11-12H,5-6,9-10H2,1-4H3/b8-7+
InChIKeyIETPGPIPXFNVKJ-BQYQJAHWSA-N
MW240.34 g/mol
LogP3.28
Rot. Bonds8

About propan-2-yl (E)-3-methyl-2-oxodec-6-enoate

propan-2-yl (E)-3-methyl-2-oxodec-6-enoate (PubChem CID 10657694) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is propan-2-yl (E)-3-methyl-2-oxodec-6-enoate.

Molecular Properties

Compound Namepropan-2-yl (E)-3-methyl-2-oxodec-6-enoate
PubChem CID10657694
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Namepropan-2-yl (E)-3-methyl-2-oxodec-6-enoate
SMILESCCC/C=C/CCC(C)C(=O)C(=O)OC(C)C
InChIInChI=1S/C14H24O3/c1-5-6-7-8-9-10-12(4)13(15)14(16)17-11(2)3/h7-8,11-12H,5-6,9-10H2,1-4H3/b8-7+
InChIKeyIETPGPIPXFNVKJ-BQYQJAHWSA-N
XLogP3.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 10877336
2-Cyclopentene-1-acetic acid, cyclohexyl ester
CID 103376
2-Cyclopentene-1-acetic acid, 2-ethylbutyl ester
CID 21149847
2-Cyclopentene-1-acetic acid, 1-methylheptyl ester
CID 175576
Siglure
CID 164964
(6Z)-3,4-trans-9-oxo-3-methyldodec-6-en-4-olide
CID 101883054
(6Z)-3,4-trans-11-oxo-3-methyldodec-6-en-4-olide
CID 101883057
Ethyl 3,7-dimethyloct-6-enoate
CID 549715
Isopropyl cyclohexane-3-ene carboxylate
CID 15930975
3-Methylbutyl 8-methyl-6-nonenoate
CID 91695620
5,12-Dimethyl-1-oxacyclododec-6-en-2-one
CID 162413743
Ethyl (r)-citronellate
CID 11095603

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (E)-3-methyl-2-oxodec-6-enoate?
The IUPAC name of propan-2-yl (E)-3-methyl-2-oxodec-6-enoate (CID 10657694) is propan-2-yl (E)-3-methyl-2-oxodec-6-enoate.
What is the SMILES notation for propan-2-yl (E)-3-methyl-2-oxodec-6-enoate?
The canonical SMILES for propan-2-yl (E)-3-methyl-2-oxodec-6-enoate is CCC/C=C/CCC(C)C(=O)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (E)-3-methyl-2-oxodec-6-enoate?
The InChIKey is IETPGPIPXFNVKJ-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H24O3/c1-5-6-7-8-9-10-12(4)13(15)14(16)17-11(2)3/h7-8,11-12H,5-6,9-10H2,1-4H3/b8-7+.
What are the key properties of propan-2-yl (E)-3-methyl-2-oxodec-6-enoate?
propan-2-yl (E)-3-methyl-2-oxodec-6-enoate has a molecular weight of 240.34 g/mol, XLogP of 3.28, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (E)-3-methyl-2-oxodec-6-enoate is sourced from PubChem (CID 10657694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).