(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 5-propylthiophene-2-carboxylate;1-(4-hexylphenyl)pyrrolidin-2-one;methanol

C31H47NO6S — CID 145057688

IUPAC(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 5-propylthiophene-2-carboxylate;1-(4-hexylphenyl)pyrrolidin-2-one;methanol
SMILESCCCCCCc1ccc(N2CCCC2=O)cc1.CCCc1ccc(C(=O)OCC2COC(C)(C)O2)s1.CO
InChIInChI=1S/C16H23NO.C14H20O4S.CH4O/c1-2-3-4-5-7-14-9-11-15(12-10-14)17-13-6-8-16(17)18;1-4-5-11-6-7-12(19-11)13(15)16-8-10-9-17-14(2,3)18-10;1-2/h9-12H,2-8,13H2,1H3;6-7,10H,4-5,8-9H2,1-3H3;2H,1H3
InChIKeyKVNDDUDFXCLYFM-UHFFFAOYSA-N
MW561.79 g/mol
LogP6.55
Rot. Bonds11

About (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 5-propylthiophene-2-carboxylate;1-(4-hexylphenyl)pyrrolidin-2-one;methanol

(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 5-propylthiophene-2-carboxylate;1-(4-hexylphenyl)pyrrolidin-2-one;methanol (PubChem CID 145057688) has the molecular formula C31H47NO6S and a molecular weight of 561.79 g/mol. Its IUPAC name is (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 5-propylthiophene-2-carboxylate;1-(4-hexylphenyl)pyrrolidin-2-one;methanol.

Molecular Properties

Compound Name(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 5-propylthiophene-2-carboxylate;1-(4-hexylphenyl)pyrrolidin-2-one;methanol
PubChem CID145057688
Molecular FormulaC31H47NO6S
Molecular Weight561.79 g/mol
Exact Mass561.31
IUPAC Name(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 5-propylthiophene-2-carboxylate;1-(4-hexylphenyl)pyrrolidin-2-one;methanol
SMILESCCCCCCc1ccc(N2CCCC2=O)cc1.CCCc1ccc(C(=O)OCC2COC(C)(C)O2)s1.CO
InChIInChI=1S/C16H23NO.C14H20O4S.CH4O/c1-2-3-4-5-7-14-9-11-15(12-10-14)17-13-6-8-16(17)18;1-4-5-11-6-7-12(19-11)13(15)16-8-10-9-17-14(2,3)18-10;1-2/h9-12H,2-8,13H2,1H3;6-7,10H,4-5,8-9H2,1-3H3;2H,1H3
InChIKeyKVNDDUDFXCLYFM-UHFFFAOYSA-N
XLogP6.55
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.79
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2,5-dihydroxypentyl 5-propylthiophene-2-carboxylate;1-(4-hexylphenyl)pyrrolidin-2-one
CID 145057705
1-[4-[(1S)-1-hydroxyhexyl]phenyl]pyrrolidin-2-one;2,3,5,6-tetrahydroxyhexyl 5-propylthiophene-2-carboxylate
CID 145057691
1-[4-[(1S)-1-hydroxyhexyl]phenyl]pyrrolidin-2-one;3,4,6-trihydroxyhexyl 5-butylthiophene-2-carboxylate
CID 145057758
(3S)-3-(4-hexylphenyl)cyclopentan-1-one;methyl 5-propylthiophene-2-carboxylate
CID 143552410
5-[3-[3-(4-hexylphenyl)-4-oxo-1,3-thiazolidin-2-yl]propyl]thiophene-2-carboxylic acid;methane
CID 143636457
ethyl 5-hexylthiophene-2-carboxylate
CID 142697334
4-[(2-ethyl-4-tetradecylphenoxy)methyl]-2,2-dimethyl-1,3-dioxolane
CID 14256207
N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]butanamide
CID 24551216
1-(4-heptanoylphenyl)pyrrolidin-2-one
CID 114752117
methyl 5-[3-[(2R)-1-[4-(6-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate
CID 69130740
2-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-5-(4-hexylphenyl)pyrimidine
CID 57171526
5-[[(2S,3R)-3-chloro-1-(4-hexylphenyl)pyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid
CID 148785847

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 5-propylthiophene-2-carboxylate;1-(4-hexylphenyl)pyrrolidin-2-one;methanol?
The IUPAC name of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 5-propylthiophene-2-carboxylate;1-(4-hexylphenyl)pyrrolidin-2-one;methanol (CID 145057688) is (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 5-propylthiophene-2-carboxylate;1-(4-hexylphenyl)pyrrolidin-2-one;methanol.
What is the SMILES notation for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 5-propylthiophene-2-carboxylate;1-(4-hexylphenyl)pyrrolidin-2-one;methanol?
The canonical SMILES for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 5-propylthiophene-2-carboxylate;1-(4-hexylphenyl)pyrrolidin-2-one;methanol is CCCCCCc1ccc(N2CCCC2=O)cc1.CCCc1ccc(C(=O)OCC2COC(C)(C)O2)s1.CO.
What is the InChIKey of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 5-propylthiophene-2-carboxylate;1-(4-hexylphenyl)pyrrolidin-2-one;methanol?
The InChIKey is KVNDDUDFXCLYFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO.C14H20O4S.CH4O/c1-2-3-4-5-7-14-9-11-15(12-10-14)17-13-6-8-16(17)18;1-4-5-11-6-7-12(19-11)13(15)16-8-10-9-17-14(2,3)18-10;1-2/h9-12H,2-8,13H2,1H3;6-7,10H,4-5,8-9H2,1-3H3;2H,1H3.
What are the key properties of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 5-propylthiophene-2-carboxylate;1-(4-hexylphenyl)pyrrolidin-2-one;methanol?
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 5-propylthiophene-2-carboxylate;1-(4-hexylphenyl)pyrrolidin-2-one;methanol has a molecular weight of 561.79 g/mol, XLogP of 6.55, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 5-propylthiophene-2-carboxylate;1-(4-hexylphenyl)pyrrolidin-2-one;methanol is sourced from PubChem (CID 145057688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).