5-decyloxolan-2-one;4-methyl-5-pentyloxolan-2-one

C24H44O4 — CID 164873701

IUPAC5-decyloxolan-2-one;4-methyl-5-pentyloxolan-2-one
SMILESCCCCCC1OC(=O)CC1C.CCCCCCCCCCC1CCC(=O)O1
InChIInChI=1S/C14H26O2.C10H18O2/c1-2-3-4-5-6-7-8-9-10-13-11-12-14(15)16-13;1-3-4-5-6-9-8(2)7-10(11)12-9/h13H,2-12H2,1H3;8-9H,3-7H2,1-2H3
InChIKeyXOZRUJHLEWAPOP-UHFFFAOYSA-N
MW396.61 g/mol
LogP6.74
Rot. Bonds13

About 5-decyloxolan-2-one;4-methyl-5-pentyloxolan-2-one

5-decyloxolan-2-one;4-methyl-5-pentyloxolan-2-one (PubChem CID 164873701) has the molecular formula C24H44O4 and a molecular weight of 396.61 g/mol. Its IUPAC name is 5-decyloxolan-2-one;4-methyl-5-pentyloxolan-2-one.

Molecular Properties

Compound Name5-decyloxolan-2-one;4-methyl-5-pentyloxolan-2-one
PubChem CID164873701
Molecular FormulaC24H44O4
Molecular Weight396.61 g/mol
Exact Mass396.32
IUPAC Name5-decyloxolan-2-one;4-methyl-5-pentyloxolan-2-one
SMILESCCCCCC1OC(=O)CC1C.CCCCCCCCCCC1CCC(=O)O1
InChIInChI=1S/C14H26O2.C10H18O2/c1-2-3-4-5-6-7-8-9-10-13-11-12-14(15)16-13;1-3-4-5-6-9-8(2)7-10(11)12-9/h13H,2-12H2,1H3;8-9H,3-7H2,1-2H3
InChIKeyXOZRUJHLEWAPOP-UHFFFAOYSA-N
XLogP6.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.61
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5S)-5-tridecyloxolan-2-one
CID 11065462
5-octyloxolan-2-one
CID 16821
(5S)-5-pentacosyloxolan-2-one
CID 11102176
6-hexyl-5-methyloxan-2-one
CID 72789677
5-methyl-6-nonyloxan-2-one
CID 177459233
butane;(7R,8R)-8-hexyl-7-methyloxocane-2,5-dione
CID 170769406
(5R)-5-butyloxolan-2-one
CID 7057971
(5S)-5-tetradec-5-ynyloxolan-2-one
CID 171341399
6-icosyloxan-2-one
CID 100966702
8-octyloxocan-2-one
CID 90108064
(5R,6S)-5-iodo-6-pentyloxan-2-one
CID 132521395
4-dodecyloxetan-2-one
CID 90110174

Frequently Asked Questions

What is the IUPAC name of 5-decyloxolan-2-one;4-methyl-5-pentyloxolan-2-one?
The IUPAC name of 5-decyloxolan-2-one;4-methyl-5-pentyloxolan-2-one (CID 164873701) is 5-decyloxolan-2-one;4-methyl-5-pentyloxolan-2-one.
What is the SMILES notation for 5-decyloxolan-2-one;4-methyl-5-pentyloxolan-2-one?
The canonical SMILES for 5-decyloxolan-2-one;4-methyl-5-pentyloxolan-2-one is CCCCCC1OC(=O)CC1C.CCCCCCCCCCC1CCC(=O)O1.
What is the InChIKey of 5-decyloxolan-2-one;4-methyl-5-pentyloxolan-2-one?
The InChIKey is XOZRUJHLEWAPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O2.C10H18O2/c1-2-3-4-5-6-7-8-9-10-13-11-12-14(15)16-13;1-3-4-5-6-9-8(2)7-10(11)12-9/h13H,2-12H2,1H3;8-9H,3-7H2,1-2H3.
What are the key properties of 5-decyloxolan-2-one;4-methyl-5-pentyloxolan-2-one?
5-decyloxolan-2-one;4-methyl-5-pentyloxolan-2-one has a molecular weight of 396.61 g/mol, XLogP of 6.74, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-decyloxolan-2-one;4-methyl-5-pentyloxolan-2-one is sourced from PubChem (CID 164873701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).