(3R,4S,5S)-4-methyl-3,5-dipentyloxolan-2-one

C15H28O2 — CID 10752571

IUPAC(3R,4S,5S)-4-methyl-3,5-dipentyloxolan-2-one
SMILESCCCCC[C@@H]1OC(=O)[C@H](CCCCC)[C@@H]1C
InChIInChI=1S/C15H28O2/c1-4-6-8-10-13-12(3)14(17-15(13)16)11-9-7-5-2/h12-14H,4-11H2,1-3H3/t12-,13+,14-/m0/s1
InChIKeyZZOOOVUFOHHEQC-MJBXVCDLSA-N
MW240.39 g/mol
LogP4.32
Rot. Bonds8

About (3R,4S,5S)-4-methyl-3,5-dipentyloxolan-2-one

(3R,4S,5S)-4-methyl-3,5-dipentyloxolan-2-one (PubChem CID 10752571) has the molecular formula C15H28O2 and a molecular weight of 240.39 g/mol. Its IUPAC name is (3R,4S,5S)-4-methyl-3,5-dipentyloxolan-2-one.

Molecular Properties

Compound Name(3R,4S,5S)-4-methyl-3,5-dipentyloxolan-2-one
PubChem CID10752571
Molecular FormulaC15H28O2
Molecular Weight240.39 g/mol
Exact Mass240.21
IUPAC Name(3R,4S,5S)-4-methyl-3,5-dipentyloxolan-2-one
SMILESCCCCC[C@@H]1OC(=O)[C@H](CCCCC)[C@@H]1C
InChIInChI=1S/C15H28O2/c1-4-6-8-10-13-12(3)14(17-15(13)16)11-9-7-5-2/h12-14H,4-11H2,1-3H3/t12-,13+,14-/m0/s1
InChIKeyZZOOOVUFOHHEQC-MJBXVCDLSA-N
XLogP4.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S)-4-nonyl-3-octyloxetan-2-one
CID 146344694
(3S,4R)-3-butyl-4-pentyloxetan-2-one;(3R,4R)-3-butyl-4-pentyloxetan-2-one;methane
CID 158289159
(3S,4S)-3-pentyl-4-propyloxetan-2-one
CID 86576801
(3S,4R)-3-methyl-4-pentyloxetan-2-one;(3S,4R)-4-methyl-3-pentyloxetan-2-one
CID 158137059
4-butyl-3-methyloxetan-2-one
CID 173294472
(3S,4R,5R)-4-hydroxy-5-methyl-3-tetradecyloxolan-2-one
CID 11077856
3-hexadecyl-4-(2-hydroxypropyl)oxetan-2-one
CID 19794812
(3S,4S)-4-[(2S)-2-hydroxynonyl]-3-(8-methylnonyl)oxetan-2-one
CID 87146053
methyl 8-[(2R,3R)-2-octyl-4-oxooxetan-3-yl]octanoate;methyl 8-[(2S,3S)-3-octyl-4-oxooxetan-2-yl]octanoate
CID 158069393
3,4-dihydroxy-5-tricosyloxolan-2-one
CID 78384597
(3R,4R)-3-decyl-4-[4-[3-(dimethylamino)propylsulfanyl]butyl]oxetan-2-one
CID 56641600
prop-2-ynyl 3-methyl-5-oxo-4-pentyloxolane-2-carboxylate
CID 5235396

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S)-4-methyl-3,5-dipentyloxolan-2-one?
The IUPAC name of (3R,4S,5S)-4-methyl-3,5-dipentyloxolan-2-one (CID 10752571) is (3R,4S,5S)-4-methyl-3,5-dipentyloxolan-2-one.
What is the SMILES notation for (3R,4S,5S)-4-methyl-3,5-dipentyloxolan-2-one?
The canonical SMILES for (3R,4S,5S)-4-methyl-3,5-dipentyloxolan-2-one is CCCCC[C@@H]1OC(=O)[C@H](CCCCC)[C@@H]1C.
What is the InChIKey of (3R,4S,5S)-4-methyl-3,5-dipentyloxolan-2-one?
The InChIKey is ZZOOOVUFOHHEQC-MJBXVCDLSA-N. The full InChI is InChI=1S/C15H28O2/c1-4-6-8-10-13-12(3)14(17-15(13)16)11-9-7-5-2/h12-14H,4-11H2,1-3H3/t12-,13+,14-/m0/s1.
What are the key properties of (3R,4S,5S)-4-methyl-3,5-dipentyloxolan-2-one?
(3R,4S,5S)-4-methyl-3,5-dipentyloxolan-2-one has a molecular weight of 240.39 g/mol, XLogP of 4.32, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S)-4-methyl-3,5-dipentyloxolan-2-one is sourced from PubChem (CID 10752571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).