methyl 3-[(1S,5R)-3,3-dimethyl-2,4-dioxo-5-tridecylcyclopentyl]propanoate

C24H42O4 — CID 150847005

IUPACmethyl 3-[(1S,5R)-3,3-dimethyl-2,4-dioxo-5-tridecylcyclopentyl]propanoate
SMILESCCCCCCCCCCCCC[C@H]1C(=O)C(C)(C)C(=O)[C@H]1CCC(=O)OC
InChIInChI=1S/C24H42O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-19-20(17-18-21(25)28-4)23(27)24(2,3)22(19)26/h19-20H,5-18H2,1-4H3/t19-,20+/m1/s1
InChIKeyKPFKQCXBURANKW-UXHICEINSA-N
MW394.60 g/mol
LogP6.05
Rot. Bonds15

About methyl 3-[(1S,5R)-3,3-dimethyl-2,4-dioxo-5-tridecylcyclopentyl]propanoate

methyl 3-[(1S,5R)-3,3-dimethyl-2,4-dioxo-5-tridecylcyclopentyl]propanoate (PubChem CID 150847005) has the molecular formula C24H42O4 and a molecular weight of 394.60 g/mol. Its IUPAC name is methyl 3-[(1S,5R)-3,3-dimethyl-2,4-dioxo-5-tridecylcyclopentyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(1S,5R)-3,3-dimethyl-2,4-dioxo-5-tridecylcyclopentyl]propanoate
PubChem CID150847005
Molecular FormulaC24H42O4
Molecular Weight394.60 g/mol
Exact Mass394.31
IUPAC Namemethyl 3-[(1S,5R)-3,3-dimethyl-2,4-dioxo-5-tridecylcyclopentyl]propanoate
SMILESCCCCCCCCCCCCC[C@H]1C(=O)C(C)(C)C(=O)[C@H]1CCC(=O)OC
InChIInChI=1S/C24H42O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-19-20(17-18-21(25)28-4)23(27)24(2,3)22(19)26/h19-20H,5-18H2,1-4H3/t19-,20+/m1/s1
InChIKeyKPFKQCXBURANKW-UXHICEINSA-N
XLogP6.05
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.60
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 3-[(1S,5R)-3,3-dimethyl-2,4-dioxo-5-tridecylcyclopentyl]propanoate with MolForge

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Related Compounds

methyl 8-[(2R,3R)-2-octyl-4-oxooxetan-3-yl]octanoate;methyl 8-[(2S,3S)-3-octyl-4-oxooxetan-2-yl]octanoate
CID 158069393
methyl 8-[(1R,4S)-4-octylcyclobut-2-en-1-yl]octanoate
CID 118183083
methyl tetradecanoate
CID 89052795
methyl heptanoate
CID 7826
methyl octadecanoate;methyl octanoate
CID 157178883
methyl heptadecanoate
CID 15609
methyl 8-[(2S,3S)-3-octyloxiran-2-yl]octanoate;methyl 8-[(2R,3R)-2-octyl-4-oxooxetan-3-yl]octanoate
CID 158480835
methyl 3-[(2R,3S)-3-[2-[(4R,5R)-5-decyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]oxiran-2-yl]propanoate
CID 10938183
methyl heptanoate;dihydrochloride
CID 140971064
CID 159528754
CID 159528754
methyl nonanoate;hydrochloride
CID 141151355
methanol;methyl decanoate
CID 174459243

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1S,5R)-3,3-dimethyl-2,4-dioxo-5-tridecylcyclopentyl]propanoate?
The IUPAC name of methyl 3-[(1S,5R)-3,3-dimethyl-2,4-dioxo-5-tridecylcyclopentyl]propanoate (CID 150847005) is methyl 3-[(1S,5R)-3,3-dimethyl-2,4-dioxo-5-tridecylcyclopentyl]propanoate.
What is the SMILES notation for methyl 3-[(1S,5R)-3,3-dimethyl-2,4-dioxo-5-tridecylcyclopentyl]propanoate?
The canonical SMILES for methyl 3-[(1S,5R)-3,3-dimethyl-2,4-dioxo-5-tridecylcyclopentyl]propanoate is CCCCCCCCCCCCC[C@H]1C(=O)C(C)(C)C(=O)[C@H]1CCC(=O)OC.
What is the InChIKey of methyl 3-[(1S,5R)-3,3-dimethyl-2,4-dioxo-5-tridecylcyclopentyl]propanoate?
The InChIKey is KPFKQCXBURANKW-UXHICEINSA-N. The full InChI is InChI=1S/C24H42O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-19-20(17-18-21(25)28-4)23(27)24(2,3)22(19)26/h19-20H,5-18H2,1-4H3/t19-,20+/m1/s1.
What are the key properties of methyl 3-[(1S,5R)-3,3-dimethyl-2,4-dioxo-5-tridecylcyclopentyl]propanoate?
methyl 3-[(1S,5R)-3,3-dimethyl-2,4-dioxo-5-tridecylcyclopentyl]propanoate has a molecular weight of 394.60 g/mol, XLogP of 6.05, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1S,5R)-3,3-dimethyl-2,4-dioxo-5-tridecylcyclopentyl]propanoate is sourced from PubChem (CID 150847005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).