(2S)-5-[(E)-dodec-10-enoyl]-2,4-dimethyl-2,3-dihydropyran-6-one

C19H30O3 — CID 10063770

IUPAC(2S)-5-[(E)-dodec-10-enoyl]-2,4-dimethyl-2,3-dihydropyran-6-one
SMILESC/C=C/CCCCCCCCC(=O)C1=C(C)C[C@H](C)OC1=O
InChIInChI=1S/C19H30O3/c1-4-5-6-7-8-9-10-11-12-13-17(20)18-15(2)14-16(3)22-19(18)21/h4-5,16H,6-14H2,1-3H3/b5-4+/t16-/m0/s1
InChIKeyLDTOSUNDGREUIH-APHBUQMISA-N
MW306.45 g/mol
LogP4.90
Rot. Bonds10

About (2S)-5-[(E)-dodec-10-enoyl]-2,4-dimethyl-2,3-dihydropyran-6-one

(2S)-5-[(E)-dodec-10-enoyl]-2,4-dimethyl-2,3-dihydropyran-6-one (PubChem CID 10063770) has the molecular formula C19H30O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is (2S)-5-[(E)-dodec-10-enoyl]-2,4-dimethyl-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2S)-5-[(E)-dodec-10-enoyl]-2,4-dimethyl-2,3-dihydropyran-6-one
PubChem CID10063770
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Name(2S)-5-[(E)-dodec-10-enoyl]-2,4-dimethyl-2,3-dihydropyran-6-one
SMILESC/C=C/CCCCCCCCC(=O)C1=C(C)C[C@H](C)OC1=O
InChIInChI=1S/C19H30O3/c1-4-5-6-7-8-9-10-11-12-13-17(20)18-15(2)14-16(3)22-19(18)21/h4-5,16H,6-14H2,1-3H3/b5-4+/t16-/m0/s1
InChIKeyLDTOSUNDGREUIH-APHBUQMISA-N
XLogP4.90
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 54.90
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': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-[(E)-dodec-10-enoyl]-2,4-dimethyl-2,3-dihydropyran-6-one?
The IUPAC name of (2S)-5-[(E)-dodec-10-enoyl]-2,4-dimethyl-2,3-dihydropyran-6-one (CID 10063770) is (2S)-5-[(E)-dodec-10-enoyl]-2,4-dimethyl-2,3-dihydropyran-6-one.
What is the SMILES notation for (2S)-5-[(E)-dodec-10-enoyl]-2,4-dimethyl-2,3-dihydropyran-6-one?
The canonical SMILES for (2S)-5-[(E)-dodec-10-enoyl]-2,4-dimethyl-2,3-dihydropyran-6-one is C/C=C/CCCCCCCCC(=O)C1=C(C)C[C@H](C)OC1=O.
What is the InChIKey of (2S)-5-[(E)-dodec-10-enoyl]-2,4-dimethyl-2,3-dihydropyran-6-one?
The InChIKey is LDTOSUNDGREUIH-APHBUQMISA-N. The full InChI is InChI=1S/C19H30O3/c1-4-5-6-7-8-9-10-11-12-13-17(20)18-15(2)14-16(3)22-19(18)21/h4-5,16H,6-14H2,1-3H3/b5-4+/t16-/m0/s1.
What are the key properties of (2S)-5-[(E)-dodec-10-enoyl]-2,4-dimethyl-2,3-dihydropyran-6-one?
(2S)-5-[(E)-dodec-10-enoyl]-2,4-dimethyl-2,3-dihydropyran-6-one has a molecular weight of 306.45 g/mol, XLogP of 4.90, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-[(E)-dodec-10-enoyl]-2,4-dimethyl-2,3-dihydropyran-6-one is sourced from PubChem (CID 10063770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).