3-[(2R,4S)-2,4-dimethylheptyl]-5-methyl-2,3-dihydropyran-6-one

C15H26O2 — CID 10610002

IUPAC3-[(2R,4S)-2,4-dimethylheptyl]-5-methyl-2,3-dihydropyran-6-one
SMILESCCC[C@H](C)C[C@@H](C)CC1C=C(C)C(=O)OC1
InChIInChI=1S/C15H26O2/c1-5-6-11(2)7-12(3)8-14-9-13(4)15(16)17-10-14/h9,11-12,14H,5-8,10H2,1-4H3/t11-,12+,14?/m0/s1
InChIKeyMTVBHPFSIIVSTI-KTYPHDMWSA-N
MW238.37 g/mol
LogP3.96
Rot. Bonds6

About 3-[(2R,4S)-2,4-dimethylheptyl]-5-methyl-2,3-dihydropyran-6-one

3-[(2R,4S)-2,4-dimethylheptyl]-5-methyl-2,3-dihydropyran-6-one (PubChem CID 10610002) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is 3-[(2R,4S)-2,4-dimethylheptyl]-5-methyl-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name3-[(2R,4S)-2,4-dimethylheptyl]-5-methyl-2,3-dihydropyran-6-one
PubChem CID10610002
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name3-[(2R,4S)-2,4-dimethylheptyl]-5-methyl-2,3-dihydropyran-6-one
SMILESCCC[C@H](C)C[C@@H](C)CC1C=C(C)C(=O)OC1
InChIInChI=1S/C15H26O2/c1-5-6-11(2)7-12(3)8-14-9-13(4)15(16)17-10-14/h9,11-12,14H,5-8,10H2,1-4H3/t11-,12+,14?/m0/s1
InChIKeyMTVBHPFSIIVSTI-KTYPHDMWSA-N
XLogP3.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R,4S)-2,4-dimethylheptyl]-5-methyl-2,3-dihydropyran-6-one?
The IUPAC name of 3-[(2R,4S)-2,4-dimethylheptyl]-5-methyl-2,3-dihydropyran-6-one (CID 10610002) is 3-[(2R,4S)-2,4-dimethylheptyl]-5-methyl-2,3-dihydropyran-6-one.
What is the SMILES notation for 3-[(2R,4S)-2,4-dimethylheptyl]-5-methyl-2,3-dihydropyran-6-one?
The canonical SMILES for 3-[(2R,4S)-2,4-dimethylheptyl]-5-methyl-2,3-dihydropyran-6-one is CCC[C@H](C)C[C@@H](C)CC1C=C(C)C(=O)OC1.
What is the InChIKey of 3-[(2R,4S)-2,4-dimethylheptyl]-5-methyl-2,3-dihydropyran-6-one?
The InChIKey is MTVBHPFSIIVSTI-KTYPHDMWSA-N. The full InChI is InChI=1S/C15H26O2/c1-5-6-11(2)7-12(3)8-14-9-13(4)15(16)17-10-14/h9,11-12,14H,5-8,10H2,1-4H3/t11-,12+,14?/m0/s1.
What are the key properties of 3-[(2R,4S)-2,4-dimethylheptyl]-5-methyl-2,3-dihydropyran-6-one?
3-[(2R,4S)-2,4-dimethylheptyl]-5-methyl-2,3-dihydropyran-6-one has a molecular weight of 238.37 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,4S)-2,4-dimethylheptyl]-5-methyl-2,3-dihydropyran-6-one is sourced from PubChem (CID 10610002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).