[3-(1-chloro-2-methylpropoxy)-2-(2,2-dimethylpent-4-ynoyloxymethyl)-2-methyl-3-oxopropyl] 2,2-dimethylpent-4-ynoate

C23H33ClO6 — CID 146534895

IUPAC[3-(1-chloro-2-methylpropoxy)-2-(2,2-dimethylpent-4-ynoyloxymethyl)-2-methyl-3-oxopropyl] 2,2-dimethylpent-4-ynoate
SMILESC#CCC(C)(C)C(=O)OCC(C)(COC(=O)C(C)(C)CC#C)C(=O)OC(Cl)C(C)C
InChIInChI=1S/C23H33ClO6/c1-10-12-21(5,6)18(25)28-14-23(9,20(27)30-17(24)16(3)4)15-29-19(26)22(7,8)13-11-2/h1-2,16-17H,12-15H2,3-9H3
InChIKeyKQEUBBFXNUDPGE-UHFFFAOYSA-N
MW440.96 g/mol
LogP3.94
Rot. Bonds11

About [3-(1-chloro-2-methylpropoxy)-2-(2,2-dimethylpent-4-ynoyloxymethyl)-2-methyl-3-oxopropyl] 2,2-dimethylpent-4-ynoate

[3-(1-chloro-2-methylpropoxy)-2-(2,2-dimethylpent-4-ynoyloxymethyl)-2-methyl-3-oxopropyl] 2,2-dimethylpent-4-ynoate (PubChem CID 146534895) has the molecular formula C23H33ClO6 and a molecular weight of 440.96 g/mol. Its IUPAC name is [3-(1-chloro-2-methylpropoxy)-2-(2,2-dimethylpent-4-ynoyloxymethyl)-2-methyl-3-oxopropyl] 2,2-dimethylpent-4-ynoate.

Molecular Properties

Compound Name[3-(1-chloro-2-methylpropoxy)-2-(2,2-dimethylpent-4-ynoyloxymethyl)-2-methyl-3-oxopropyl] 2,2-dimethylpent-4-ynoate
PubChem CID146534895
Molecular FormulaC23H33ClO6
Molecular Weight440.96 g/mol
Exact Mass440.20
IUPAC Name[3-(1-chloro-2-methylpropoxy)-2-(2,2-dimethylpent-4-ynoyloxymethyl)-2-methyl-3-oxopropyl] 2,2-dimethylpent-4-ynoate
SMILESC#CCC(C)(C)C(=O)OCC(C)(COC(=O)C(C)(C)CC#C)C(=O)OC(Cl)C(C)C
InChIInChI=1S/C23H33ClO6/c1-10-12-21(5,6)18(25)28-14-23(9,20(27)30-17(24)16(3)4)15-29-19(26)22(7,8)13-11-2/h1-2,16-17H,12-15H2,3-9H3
InChIKeyKQEUBBFXNUDPGE-UHFFFAOYSA-N
XLogP3.94
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.96
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-(2,2-dimethylpent-4-ynoyloxy)butyl 2,2-dimethylpent-4-ynoate
CID 146484013
(2,2-dimethyl-3-prop-2-ynoxypropyl) 2,2-dimethyl-3-prop-2-ynoxypropanoate
CID 90225103
diethyl 2-(2-methylpropyl)-2-prop-2-ynylpropanedioate
CID 103972782
[3-[3-[3-[3-[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxy-2-[[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxy-2,2-bis[[3-[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxy-2-[[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]propoxy]-2-[[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropoxy]-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
CID 88981172
[(2R)-1,1,1-trichloro-2-methylpent-4-yn-2-yl] carbamate
CID 95562042
1,1-difluoro-2-[3-(2-iodo-2-methylpropanoyl)oxy-2-[(2-iodo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]oxypropane-1-sulfonic acid
CID 170015833
[2-methyl-3-[2-methyl-2-[[2-methyl-3-[2-methyl-3-pent-4-enoyloxy-2-(pent-4-enoyloxymethyl)propanoyl]oxy-2-[[2-methyl-3-pent-4-enoyloxy-2-(pent-4-enoyloxymethyl)propanoyl]oxymethyl]propanoyl]oxymethyl]-3-oxo-3-prop-2-ynoxypropoxy]-2-[[2-methyl-3-pent-4-enoyloxy-2-(pent-4-enoyloxymethyl)propanoyl]oxymethyl]-3-oxopropyl] 2-methyl-3-pent-4-enoyloxy-2-(pent-4-enoyloxymethyl)propanoate
CID 132526400
tert-butyl 2-methyl-3-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]propanoyl]oxy-2-[[2-methyl-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]propanoyl]oxymethyl]propanoate;methane
CID 160668892
[3-[2-[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxyethoxy]-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methyl-3-oxopropyl] 2-ethyl-2-methylbutanoate
CID 58085190
prop-2-ynyl 2,2-dichloropropanoate
CID 131201308
ethyl 2,3-dimethyl-2-(prop-2-ynylamino)butanoate
CID 62487244
diethyl 2-(2-chloroprop-2-enyl)-2-prop-2-ynylpropanedioate
CID 11807846

Frequently Asked Questions

What is the IUPAC name of [3-(1-chloro-2-methylpropoxy)-2-(2,2-dimethylpent-4-ynoyloxymethyl)-2-methyl-3-oxopropyl] 2,2-dimethylpent-4-ynoate?
The IUPAC name of [3-(1-chloro-2-methylpropoxy)-2-(2,2-dimethylpent-4-ynoyloxymethyl)-2-methyl-3-oxopropyl] 2,2-dimethylpent-4-ynoate (CID 146534895) is [3-(1-chloro-2-methylpropoxy)-2-(2,2-dimethylpent-4-ynoyloxymethyl)-2-methyl-3-oxopropyl] 2,2-dimethylpent-4-ynoate.
What is the SMILES notation for [3-(1-chloro-2-methylpropoxy)-2-(2,2-dimethylpent-4-ynoyloxymethyl)-2-methyl-3-oxopropyl] 2,2-dimethylpent-4-ynoate?
The canonical SMILES for [3-(1-chloro-2-methylpropoxy)-2-(2,2-dimethylpent-4-ynoyloxymethyl)-2-methyl-3-oxopropyl] 2,2-dimethylpent-4-ynoate is C#CCC(C)(C)C(=O)OCC(C)(COC(=O)C(C)(C)CC#C)C(=O)OC(Cl)C(C)C.
What is the InChIKey of [3-(1-chloro-2-methylpropoxy)-2-(2,2-dimethylpent-4-ynoyloxymethyl)-2-methyl-3-oxopropyl] 2,2-dimethylpent-4-ynoate?
The InChIKey is KQEUBBFXNUDPGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33ClO6/c1-10-12-21(5,6)18(25)28-14-23(9,20(27)30-17(24)16(3)4)15-29-19(26)22(7,8)13-11-2/h1-2,16-17H,12-15H2,3-9H3.
What are the key properties of [3-(1-chloro-2-methylpropoxy)-2-(2,2-dimethylpent-4-ynoyloxymethyl)-2-methyl-3-oxopropyl] 2,2-dimethylpent-4-ynoate?
[3-(1-chloro-2-methylpropoxy)-2-(2,2-dimethylpent-4-ynoyloxymethyl)-2-methyl-3-oxopropyl] 2,2-dimethylpent-4-ynoate has a molecular weight of 440.96 g/mol, XLogP of 3.94, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-chloro-2-methylpropoxy)-2-(2,2-dimethylpent-4-ynoyloxymethyl)-2-methyl-3-oxopropyl] 2,2-dimethylpent-4-ynoate is sourced from PubChem (CID 146534895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).