[4-methyl-5-(2-methylhexan-3-yl)-2-oxooxolan-3-yl] 2-tert-butyl-2-(hydroxymethyl)-4,4-dimethylpentanoate

C24H44O5 — CID 154946690

IUPAC[4-methyl-5-(2-methylhexan-3-yl)-2-oxooxolan-3-yl] 2-tert-butyl-2-(hydroxymethyl)-4,4-dimethylpentanoate
SMILESCCCC(C(C)C)C1OC(=O)C(OC(=O)C(CO)(CC(C)(C)C)C(C)(C)C)C1C
InChIInChI=1S/C24H44O5/c1-11-12-17(15(2)3)18-16(4)19(20(26)28-18)29-21(27)24(14-25,23(8,9)10)13-22(5,6)7/h15-19,25H,11-14H2,1-10H3
InChIKeyVDVXFTXPGXVYIM-UHFFFAOYSA-N
MW412.61 g/mol
LogP4.99
Rot. Bonds8

About [4-methyl-5-(2-methylhexan-3-yl)-2-oxooxolan-3-yl] 2-tert-butyl-2-(hydroxymethyl)-4,4-dimethylpentanoate

[4-methyl-5-(2-methylhexan-3-yl)-2-oxooxolan-3-yl] 2-tert-butyl-2-(hydroxymethyl)-4,4-dimethylpentanoate (PubChem CID 154946690) has the molecular formula C24H44O5 and a molecular weight of 412.61 g/mol. Its IUPAC name is [4-methyl-5-(2-methylhexan-3-yl)-2-oxooxolan-3-yl] 2-tert-butyl-2-(hydroxymethyl)-4,4-dimethylpentanoate.

Molecular Properties

Compound Name[4-methyl-5-(2-methylhexan-3-yl)-2-oxooxolan-3-yl] 2-tert-butyl-2-(hydroxymethyl)-4,4-dimethylpentanoate
PubChem CID154946690
Molecular FormulaC24H44O5
Molecular Weight412.61 g/mol
Exact Mass412.32
IUPAC Name[4-methyl-5-(2-methylhexan-3-yl)-2-oxooxolan-3-yl] 2-tert-butyl-2-(hydroxymethyl)-4,4-dimethylpentanoate
SMILESCCCC(C(C)C)C1OC(=O)C(OC(=O)C(CO)(CC(C)(C)C)C(C)(C)C)C1C
InChIInChI=1S/C24H44O5/c1-11-12-17(15(2)3)18-16(4)19(20(26)28-18)29-21(27)24(14-25,23(8,9)10)13-22(5,6)7/h15-19,25H,11-14H2,1-10H3
InChIKeyVDVXFTXPGXVYIM-UHFFFAOYSA-N
XLogP4.99
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.61
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [4-methyl-5-(2-methylhexan-3-yl)-2-oxooxolan-3-yl] 2-tert-butyl-2-(hydroxymethyl)-4,4-dimethylpentanoate with MolForge

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Related Compounds

2-methylpropyl 2-tert-butyl-2-(hydroxymethyl)-4,4-dimethylpentanoate
CID 118963900
(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2-tert-butyl-2,4,4-trimethylpentanoate
CID 70807533
1-(2,4-dioxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl)ethyl 2,2-dimethylbutanoate
CID 59566556
(4-isocyano-3-methyl-5-oxooxolan-2-yl) 2,2-dimethylbutanoate
CID 59815491
[(3S,3aR,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl] 2,2-dimethylbutanoate
CID 118155454
[(3S,3aS,6aR)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl] 2,2-dimethylbutanoate
CID 59709620
(3S,4R,5R)-3-(1-ethoxyethoxy)-4-methyl-5-[(2R)-pent-3-yn-2-yl]oxolan-2-one
CID 135050476
(3S,4R,5R)-3,4-dimethyl-5-propan-2-yloxolan-2-one
CID 45096004
hexan-3-yl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 143968538
(3S,4R,5R)-3-hydroxy-4-methyl-5-propan-2-yloxolan-2-one
CID 92979432
4-(1-hydroxyethyl)-3-propyloxetan-2-one
CID 139924529
tert-butyl N-[(1S)-3-methyl-1-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]butyl]carbamate;tert-butyl N-[(1S)-3-methyl-1-[(2R,4R)-4-methyl-5-oxooxolan-2-yl]butyl]carbamate
CID 158711010

Frequently Asked Questions

What is the IUPAC name of [4-methyl-5-(2-methylhexan-3-yl)-2-oxooxolan-3-yl] 2-tert-butyl-2-(hydroxymethyl)-4,4-dimethylpentanoate?
The IUPAC name of [4-methyl-5-(2-methylhexan-3-yl)-2-oxooxolan-3-yl] 2-tert-butyl-2-(hydroxymethyl)-4,4-dimethylpentanoate (CID 154946690) is [4-methyl-5-(2-methylhexan-3-yl)-2-oxooxolan-3-yl] 2-tert-butyl-2-(hydroxymethyl)-4,4-dimethylpentanoate.
What is the SMILES notation for [4-methyl-5-(2-methylhexan-3-yl)-2-oxooxolan-3-yl] 2-tert-butyl-2-(hydroxymethyl)-4,4-dimethylpentanoate?
The canonical SMILES for [4-methyl-5-(2-methylhexan-3-yl)-2-oxooxolan-3-yl] 2-tert-butyl-2-(hydroxymethyl)-4,4-dimethylpentanoate is CCCC(C(C)C)C1OC(=O)C(OC(=O)C(CO)(CC(C)(C)C)C(C)(C)C)C1C.
What is the InChIKey of [4-methyl-5-(2-methylhexan-3-yl)-2-oxooxolan-3-yl] 2-tert-butyl-2-(hydroxymethyl)-4,4-dimethylpentanoate?
The InChIKey is VDVXFTXPGXVYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44O5/c1-11-12-17(15(2)3)18-16(4)19(20(26)28-18)29-21(27)24(14-25,23(8,9)10)13-22(5,6)7/h15-19,25H,11-14H2,1-10H3.
What are the key properties of [4-methyl-5-(2-methylhexan-3-yl)-2-oxooxolan-3-yl] 2-tert-butyl-2-(hydroxymethyl)-4,4-dimethylpentanoate?
[4-methyl-5-(2-methylhexan-3-yl)-2-oxooxolan-3-yl] 2-tert-butyl-2-(hydroxymethyl)-4,4-dimethylpentanoate has a molecular weight of 412.61 g/mol, XLogP of 4.99, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-5-(2-methylhexan-3-yl)-2-oxooxolan-3-yl] 2-tert-butyl-2-(hydroxymethyl)-4,4-dimethylpentanoate is sourced from PubChem (CID 154946690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).