methyl 2-[(E)-pentadec-1-enyl]-1-oxaspiro[2.5]octane-6-carboxylate

C24H42O3 — CID 14154022

IUPACmethyl 2-[(E)-pentadec-1-enyl]-1-oxaspiro[2.5]octane-6-carboxylate
SMILESCCCCCCCCCCCCC/C=C/C1OC12CCC(C(=O)OC)CC2
InChIInChI=1S/C24H42O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-24(27-22)19-17-21(18-20-24)23(25)26-2/h15-16,21-22H,3-14,17-20H2,1-2H3/b16-15+
InChIKeyLPAULDWIRAIIHB-FOCLMDBBSA-N
MW378.60 g/mol
LogP6.74
Rot. Bonds14

About methyl 2-[(E)-pentadec-1-enyl]-1-oxaspiro[2.5]octane-6-carboxylate

methyl 2-[(E)-pentadec-1-enyl]-1-oxaspiro[2.5]octane-6-carboxylate (PubChem CID 14154022) has the molecular formula C24H42O3 and a molecular weight of 378.60 g/mol. Its IUPAC name is methyl 2-[(E)-pentadec-1-enyl]-1-oxaspiro[2.5]octane-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(E)-pentadec-1-enyl]-1-oxaspiro[2.5]octane-6-carboxylate
PubChem CID14154022
Molecular FormulaC24H42O3
Molecular Weight378.60 g/mol
Exact Mass378.31
IUPAC Namemethyl 2-[(E)-pentadec-1-enyl]-1-oxaspiro[2.5]octane-6-carboxylate
SMILESCCCCCCCCCCCCC/C=C/C1OC12CCC(C(=O)OC)CC2
InChIInChI=1S/C24H42O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-24(27-22)19-17-21(18-20-24)23(25)26-2/h15-16,21-22H,3-14,17-20H2,1-2H3/b16-15+
InChIKeyLPAULDWIRAIIHB-FOCLMDBBSA-N
XLogP6.74
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.60
LogP ≤ 56.74
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(E)-pentadec-1-enyl]-1-oxaspiro[2.5]octane-6-carboxylate?
The IUPAC name of methyl 2-[(E)-pentadec-1-enyl]-1-oxaspiro[2.5]octane-6-carboxylate (CID 14154022) is methyl 2-[(E)-pentadec-1-enyl]-1-oxaspiro[2.5]octane-6-carboxylate.
What is the SMILES notation for methyl 2-[(E)-pentadec-1-enyl]-1-oxaspiro[2.5]octane-6-carboxylate?
The canonical SMILES for methyl 2-[(E)-pentadec-1-enyl]-1-oxaspiro[2.5]octane-6-carboxylate is CCCCCCCCCCCCC/C=C/C1OC12CCC(C(=O)OC)CC2.
What is the InChIKey of methyl 2-[(E)-pentadec-1-enyl]-1-oxaspiro[2.5]octane-6-carboxylate?
The InChIKey is LPAULDWIRAIIHB-FOCLMDBBSA-N. The full InChI is InChI=1S/C24H42O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-24(27-22)19-17-21(18-20-24)23(25)26-2/h15-16,21-22H,3-14,17-20H2,1-2H3/b16-15+.
What are the key properties of methyl 2-[(E)-pentadec-1-enyl]-1-oxaspiro[2.5]octane-6-carboxylate?
methyl 2-[(E)-pentadec-1-enyl]-1-oxaspiro[2.5]octane-6-carboxylate has a molecular weight of 378.60 g/mol, XLogP of 6.74, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(E)-pentadec-1-enyl]-1-oxaspiro[2.5]octane-6-carboxylate is sourced from PubChem (CID 14154022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).