2-[3-(2-pent-4-ynoyloxyethoxy)-2,2-bis(2-pent-4-ynoyloxyethoxymethyl)propoxy]ethyl pent-4-ynoate

C33H44O12 — CID 139251858

IUPAC2-[3-(2-pent-4-ynoyloxyethoxy)-2,2-bis(2-pent-4-ynoyloxyethoxymethyl)propoxy]ethyl pent-4-ynoate
SMILESC#CCCC(=O)OCCOCC(COCCOC(=O)CCC#C)(COCCOC(=O)CCC#C)COCCOC(=O)CCC#C
InChIInChI=1S/C33H44O12/c1-5-9-13-29(34)42-21-17-38-25-33(26-39-18-22-43-30(35)14-10-6-2,27-40-19-23-44-31(36)15-11-7-3)28-41-20-24-45-32(37)16-12-8-4/h1-4H,9-28H2
InChIKeyZNWMSEOIIAKVDI-UHFFFAOYSA-N
MW632.70 g/mol
LogP1.87
Rot. Bonds28

About 2-[3-(2-pent-4-ynoyloxyethoxy)-2,2-bis(2-pent-4-ynoyloxyethoxymethyl)propoxy]ethyl pent-4-ynoate

2-[3-(2-pent-4-ynoyloxyethoxy)-2,2-bis(2-pent-4-ynoyloxyethoxymethyl)propoxy]ethyl pent-4-ynoate (PubChem CID 139251858) has the molecular formula C33H44O12 and a molecular weight of 632.70 g/mol. Its IUPAC name is 2-[3-(2-pent-4-ynoyloxyethoxy)-2,2-bis(2-pent-4-ynoyloxyethoxymethyl)propoxy]ethyl pent-4-ynoate.

Molecular Properties

Compound Name2-[3-(2-pent-4-ynoyloxyethoxy)-2,2-bis(2-pent-4-ynoyloxyethoxymethyl)propoxy]ethyl pent-4-ynoate
PubChem CID139251858
Molecular FormulaC33H44O12
Molecular Weight632.70 g/mol
Exact Mass632.28
IUPAC Name2-[3-(2-pent-4-ynoyloxyethoxy)-2,2-bis(2-pent-4-ynoyloxyethoxymethyl)propoxy]ethyl pent-4-ynoate
SMILESC#CCCC(=O)OCCOCC(COCCOC(=O)CCC#C)(COCCOC(=O)CCC#C)COCCOC(=O)CCC#C
InChIInChI=1S/C33H44O12/c1-5-9-13-29(34)42-21-17-38-25-33(26-39-18-22-43-30(35)14-10-6-2,27-40-19-23-44-31(36)15-11-7-3)28-41-20-24-45-32(37)16-12-8-4/h1-4H,9-28H2
InChIKeyZNWMSEOIIAKVDI-UHFFFAOYSA-N
XLogP1.87
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds28
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.70
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[3-(2-pent-4-ynoyloxyethoxy)-2,2-bis(2-pent-4-ynoyloxyethoxymethyl)propoxy]ethyl pent-4-ynoate with MolForge

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Related Compounds

2-(2-propoxyethoxy)ethyl pent-4-ynoate
CID 134215375
2-ethoxyethyl pent-4-ynoate
CID 82363239
[2,2-bis(hydroxymethyl)-3-pent-4-ynoyloxypropyl] pent-4-ynoate
CID 87989282
2-[3-[2-(5-bromopentanoyloxy)ethoxy]-2,2-bis[2-(5-bromopentanoyloxy)ethoxymethyl]propoxy]ethyl 5-bromopentanoate
CID 153484413
4-O-[3-[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-4-oxobutanoyl]oxy-2,2-bis[[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-4-oxobutanoyl]oxymethyl]propyl] 1-O-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl] butanedioate
CID 88853370
2-[2-[2,2-bis[2-[2-(2-aminoacetyl)oxyethoxy]ethoxymethyl]-3-[2-[2-[(2-aminoacetyl)oxymethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethyl 2-aminoacetate
CID 153281101
2-[3-heptanoyloxy-2,2-bis(heptanoyloxymethyl)propoxy]ethyl heptanoate
CID 126605357
but-3-ynyl 3-aminopropanoate
CID 50938564
3-[2-(2-but-3-ynoxyethoxy)-2-oxoethyl]-5,5-dimethyl-4-oxohexanoic acid
CID 160755281
12-oxododecyl pent-4-ynoate
CID 101113413
2-[2,2-bis(2-hexadecanoyloxyethoxymethyl)butoxy]ethyl hexadecanoate
CID 165363783
2-(but-3-ynoxymethyl)-2-(hydroxymethyl)propane-1,3-diol
CID 89185718

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-pent-4-ynoyloxyethoxy)-2,2-bis(2-pent-4-ynoyloxyethoxymethyl)propoxy]ethyl pent-4-ynoate?
The IUPAC name of 2-[3-(2-pent-4-ynoyloxyethoxy)-2,2-bis(2-pent-4-ynoyloxyethoxymethyl)propoxy]ethyl pent-4-ynoate (CID 139251858) is 2-[3-(2-pent-4-ynoyloxyethoxy)-2,2-bis(2-pent-4-ynoyloxyethoxymethyl)propoxy]ethyl pent-4-ynoate.
What is the SMILES notation for 2-[3-(2-pent-4-ynoyloxyethoxy)-2,2-bis(2-pent-4-ynoyloxyethoxymethyl)propoxy]ethyl pent-4-ynoate?
The canonical SMILES for 2-[3-(2-pent-4-ynoyloxyethoxy)-2,2-bis(2-pent-4-ynoyloxyethoxymethyl)propoxy]ethyl pent-4-ynoate is C#CCCC(=O)OCCOCC(COCCOC(=O)CCC#C)(COCCOC(=O)CCC#C)COCCOC(=O)CCC#C.
What is the InChIKey of 2-[3-(2-pent-4-ynoyloxyethoxy)-2,2-bis(2-pent-4-ynoyloxyethoxymethyl)propoxy]ethyl pent-4-ynoate?
The InChIKey is ZNWMSEOIIAKVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44O12/c1-5-9-13-29(34)42-21-17-38-25-33(26-39-18-22-43-30(35)14-10-6-2,27-40-19-23-44-31(36)15-11-7-3)28-41-20-24-45-32(37)16-12-8-4/h1-4H,9-28H2.
What are the key properties of 2-[3-(2-pent-4-ynoyloxyethoxy)-2,2-bis(2-pent-4-ynoyloxyethoxymethyl)propoxy]ethyl pent-4-ynoate?
2-[3-(2-pent-4-ynoyloxyethoxy)-2,2-bis(2-pent-4-ynoyloxyethoxymethyl)propoxy]ethyl pent-4-ynoate has a molecular weight of 632.70 g/mol, XLogP of 1.87, 28 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-pent-4-ynoyloxyethoxy)-2,2-bis(2-pent-4-ynoyloxyethoxymethyl)propoxy]ethyl pent-4-ynoate is sourced from PubChem (CID 139251858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).