propan-2-yl 8-(2-methylpropoxy)oct-6-enoate

C15H28O3 — CID 159374160

IUPACpropan-2-yl 8-(2-methylpropoxy)oct-6-enoate
SMILESCC(C)COCC=CCCCCC(=O)OC(C)C
InChIInChI=1S/C15H28O3/c1-13(2)12-17-11-9-7-5-6-8-10-15(16)18-14(3)4/h7,9,13-14H,5-6,8,10-12H2,1-4H3
InChIKeyLKCHQJOFWKLJCZ-UHFFFAOYSA-N
MW256.39 g/mol
LogP3.73
Rot. Bonds10

About propan-2-yl 8-(2-methylpropoxy)oct-6-enoate

propan-2-yl 8-(2-methylpropoxy)oct-6-enoate (PubChem CID 159374160) has the molecular formula C15H28O3 and a molecular weight of 256.39 g/mol. Its IUPAC name is propan-2-yl 8-(2-methylpropoxy)oct-6-enoate.

Molecular Properties

Compound Namepropan-2-yl 8-(2-methylpropoxy)oct-6-enoate
PubChem CID159374160
Molecular FormulaC15H28O3
Molecular Weight256.39 g/mol
Exact Mass256.20
IUPAC Namepropan-2-yl 8-(2-methylpropoxy)oct-6-enoate
SMILESCC(C)COCC=CCCCCC(=O)OC(C)C
InChIInChI=1S/C15H28O3/c1-13(2)12-17-11-9-7-5-6-8-10-15(16)18-14(3)4/h7,9,13-14H,5-6,8,10-12H2,1-4H3
InChIKeyLKCHQJOFWKLJCZ-UHFFFAOYSA-N
XLogP3.73
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl (Z)-dodec-6-enoate
CID 91750689
propan-2-yl (Z)-tetradec-6-enoate
CID 139925977
propan-2-yl (E)-dodec-5-enoate
CID 91750680
dodecan-1-ol;octadec-9-en-1-ol;octan-1-ol;propan-2-yl hexadecanoate
CID 173235409
(Z)-18-oxo-18-propan-2-yloxyoctadec-9-ene-1-sulfonic acid
CID 118014624
propan-2-yl (E)-dodec-4-enoate
CID 91750679
2-methylpropyl (E)-octadec-10-enoate
CID 21291237
dodecan-1-ol;heptane;octadec-9-enoic acid;octan-1-ol;propan-2-yl hexadecanoate
CID 173216197
1-hexadecanoyloxypropan-2-yl octadec-9-enoate
CID 75075362
1-[(E)-6-(2-methylpropoxy)hex-4-enyl]-3-propan-2-ylurea
CID 156566710
2-[(E)-octadec-9-enoyl]oxypropyl (E)-octadec-9-enoate
CID 14692903
dipropan-2-yl 4-methyloctadecanedioate
CID 87117331

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 8-(2-methylpropoxy)oct-6-enoate?
The IUPAC name of propan-2-yl 8-(2-methylpropoxy)oct-6-enoate (CID 159374160) is propan-2-yl 8-(2-methylpropoxy)oct-6-enoate.
What is the SMILES notation for propan-2-yl 8-(2-methylpropoxy)oct-6-enoate?
The canonical SMILES for propan-2-yl 8-(2-methylpropoxy)oct-6-enoate is CC(C)COCC=CCCCCC(=O)OC(C)C.
What is the InChIKey of propan-2-yl 8-(2-methylpropoxy)oct-6-enoate?
The InChIKey is LKCHQJOFWKLJCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O3/c1-13(2)12-17-11-9-7-5-6-8-10-15(16)18-14(3)4/h7,9,13-14H,5-6,8,10-12H2,1-4H3.
What are the key properties of propan-2-yl 8-(2-methylpropoxy)oct-6-enoate?
propan-2-yl 8-(2-methylpropoxy)oct-6-enoate has a molecular weight of 256.39 g/mol, XLogP of 3.73, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 8-(2-methylpropoxy)oct-6-enoate is sourced from PubChem (CID 159374160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).