1-[(4R,5R)-2,2-dimethyl-5-octanoyl-1,3-dioxolan-4-yl]octan-1-one

C21H38O4 — CID 11602827

IUPAC1-[(4R,5R)-2,2-dimethyl-5-octanoyl-1,3-dioxolan-4-yl]octan-1-one
SMILESCCCCCCCC(=O)[C@@H]1OC(C)(C)O[C@H]1C(=O)CCCCCCC
InChIInChI=1S/C21H38O4/c1-5-7-9-11-13-15-17(22)19-20(25-21(3,4)24-19)18(23)16-14-12-10-8-6-2/h19-20H,5-16H2,1-4H3/t19-,20-/m0/s1
InChIKeyVSWSTYJLZALPKA-PMACEKPBSA-N
MW354.53 g/mol
LogP5.37
Rot. Bonds14

About 1-[(4R,5R)-2,2-dimethyl-5-octanoyl-1,3-dioxolan-4-yl]octan-1-one

1-[(4R,5R)-2,2-dimethyl-5-octanoyl-1,3-dioxolan-4-yl]octan-1-one (PubChem CID 11602827) has the molecular formula C21H38O4 and a molecular weight of 354.53 g/mol. Its IUPAC name is 1-[(4R,5R)-2,2-dimethyl-5-octanoyl-1,3-dioxolan-4-yl]octan-1-one.

Molecular Properties

Compound Name1-[(4R,5R)-2,2-dimethyl-5-octanoyl-1,3-dioxolan-4-yl]octan-1-one
PubChem CID11602827
Molecular FormulaC21H38O4
Molecular Weight354.53 g/mol
Exact Mass354.28
IUPAC Name1-[(4R,5R)-2,2-dimethyl-5-octanoyl-1,3-dioxolan-4-yl]octan-1-one
SMILESCCCCCCCC(=O)[C@@H]1OC(C)(C)O[C@H]1C(=O)CCCCCCC
InChIInChI=1S/C21H38O4/c1-5-7-9-11-13-15-17(22)19-20(25-21(3,4)24-19)18(23)16-14-12-10-8-6-2/h19-20H,5-16H2,1-4H3/t19-,20-/m0/s1
InChIKeyVSWSTYJLZALPKA-PMACEKPBSA-N
XLogP5.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.53
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(4R,5R)-2,2-dimethyl-5-octanoyl-1,3-dioxolan-4-yl]octan-1-one with MolForge

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Related Compounds

(2S,5R)-2-methoxy-2-methyl-5-undecyloxolan-3-one
CID 11119635
13-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]tridecanal
CID 101891752
1-[(4S,5R)-5-butyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone
CID 121224825
4-(2-Methyl-1,3-dioxolan-2-yl)-1-[(2rs,3sr)-3-methyloxiranyl]butan-1-one
CID 129738592
(2R,6R)-6-[(2-ethyl-1,3-dioxolan-2-yl)methyl]-2-pentyloxan-3-one
CID 135030980
1-[(4S,5R)-5-butyl-2-methoxy-1,3-dioxolan-4-yl]ethanone
CID 135036879
2-Hexadecanone, 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-
CID 537250
1-[(2,2-Dimethyl-1,3-dioxolan-4-yl)methoxy]-2-heptadecanone
CID 538731
1-(2,2-Dimethyl-1,3-dioxolan-4-yl)nonadecan-2-one
CID 10905066
1-(2-Methyl-1,3-dioxolan-2-yl)heptadecane-5,8-dione
CID 11792472
1-[(4R,5R)-5-decanoyl-2,2-dimethyl-1,3-dioxolan-4-yl]decan-1-one
CID 15384969
2-Methoxy-2-methyl-5-undecyloxolan-3-one
CID 85405640

Frequently Asked Questions

What is the IUPAC name of 1-[(4R,5R)-2,2-dimethyl-5-octanoyl-1,3-dioxolan-4-yl]octan-1-one?
The IUPAC name of 1-[(4R,5R)-2,2-dimethyl-5-octanoyl-1,3-dioxolan-4-yl]octan-1-one (CID 11602827) is 1-[(4R,5R)-2,2-dimethyl-5-octanoyl-1,3-dioxolan-4-yl]octan-1-one.
What is the SMILES notation for 1-[(4R,5R)-2,2-dimethyl-5-octanoyl-1,3-dioxolan-4-yl]octan-1-one?
The canonical SMILES for 1-[(4R,5R)-2,2-dimethyl-5-octanoyl-1,3-dioxolan-4-yl]octan-1-one is CCCCCCCC(=O)[C@@H]1OC(C)(C)O[C@H]1C(=O)CCCCCCC.
What is the InChIKey of 1-[(4R,5R)-2,2-dimethyl-5-octanoyl-1,3-dioxolan-4-yl]octan-1-one?
The InChIKey is VSWSTYJLZALPKA-PMACEKPBSA-N. The full InChI is InChI=1S/C21H38O4/c1-5-7-9-11-13-15-17(22)19-20(25-21(3,4)24-19)18(23)16-14-12-10-8-6-2/h19-20H,5-16H2,1-4H3/t19-,20-/m0/s1.
What are the key properties of 1-[(4R,5R)-2,2-dimethyl-5-octanoyl-1,3-dioxolan-4-yl]octan-1-one?
1-[(4R,5R)-2,2-dimethyl-5-octanoyl-1,3-dioxolan-4-yl]octan-1-one has a molecular weight of 354.53 g/mol, XLogP of 5.37, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R,5R)-2,2-dimethyl-5-octanoyl-1,3-dioxolan-4-yl]octan-1-one is sourced from PubChem (CID 11602827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).