2-(2,3-dihydroxypropoxy)ethyl 2,5-bis[2-(4-pentylcyclohexyl)ethynyl]cyclohexane-1-carboxylate

C38H62O5 — CID 140509641

IUPAC2-(2,3-dihydroxypropoxy)ethyl 2,5-bis[2-(4-pentylcyclohexyl)ethynyl]cyclohexane-1-carboxylate
SMILESCCCCCC1CCC(C#CC2CCC(C#CC3CCC(CCCCC)CC3)C(C(=O)OCCOCC(O)CO)C2)CC1
InChIInChI=1S/C38H62O5/c1-3-5-7-9-30-11-15-32(16-12-30)19-20-34-22-24-35(23-21-33-17-13-31(14-18-33)10-8-6-4-2)37(27-34)38(41)43-26-25-42-29-36(40)28-39/h30-37,39-40H,3-18,22,24-29H2,1-2H3
InChIKeyVGYSXPHXMQHLLC-UHFFFAOYSA-N
MW598.91 g/mol
LogP7.71
Rot. Bonds15

About 2-(2,3-dihydroxypropoxy)ethyl 2,5-bis[2-(4-pentylcyclohexyl)ethynyl]cyclohexane-1-carboxylate

2-(2,3-dihydroxypropoxy)ethyl 2,5-bis[2-(4-pentylcyclohexyl)ethynyl]cyclohexane-1-carboxylate (PubChem CID 140509641) has the molecular formula C38H62O5 and a molecular weight of 598.91 g/mol. Its IUPAC name is 2-(2,3-dihydroxypropoxy)ethyl 2,5-bis[2-(4-pentylcyclohexyl)ethynyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name2-(2,3-dihydroxypropoxy)ethyl 2,5-bis[2-(4-pentylcyclohexyl)ethynyl]cyclohexane-1-carboxylate
PubChem CID140509641
Molecular FormulaC38H62O5
Molecular Weight598.91 g/mol
Exact Mass598.46
IUPAC Name2-(2,3-dihydroxypropoxy)ethyl 2,5-bis[2-(4-pentylcyclohexyl)ethynyl]cyclohexane-1-carboxylate
SMILESCCCCCC1CCC(C#CC2CCC(C#CC3CCC(CCCCC)CC3)C(C(=O)OCCOCC(O)CO)C2)CC1
InChIInChI=1S/C38H62O5/c1-3-5-7-9-30-11-15-32(16-12-30)19-20-34-22-24-35(23-21-33-17-13-31(14-18-33)10-8-6-4-2)37(27-34)38(41)43-26-25-42-29-36(40)28-39/h30-37,39-40H,3-18,22,24-29H2,1-2H3
InChIKeyVGYSXPHXMQHLLC-UHFFFAOYSA-N
XLogP7.71
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.91
LogP ≤ 57.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(2,3-dihydroxypropoxy)ethyl 2,5-bis[2-(4-pentylcyclohexyl)ethynyl]cyclohexane-1-carboxylate with MolForge

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Related Compounds

butyl 2,5-bis[2-(4-cyanocyclohexyl)ethynyl]cyclohexane-1-carboxylate
CID 140509744
undecyl 5-[2-[4-(4-cyanocyclohexyl)cyclohexyl]ethynyl]-2-[2-(4-cyanocyclohexyl)ethynyl]cyclohexane-1-carboxylate
CID 140509705
(2S)-3-pentoxypropane-1,2-diol
CID 56628191
(2S)-3-octadecoxypropane-1,2-diol
CID 10860876
3-heptoxypropane-1,2-diol;hydrate
CID 22908564
1-heptyl-4-[2-(4-propylcyclohexyl)ethynyl]cyclohexane
CID 19985111
octyl 2,4-dioctylcyclohexane-1-carboxylate
CID 90092669
6-ethenoxyhexyl 2,5-bis[2-(4-cyanocyclohexyl)ethynyl]cyclohexane-1-carboxylate
CID 140509698
(2R)-3-[(2R)-3-[(2S)-3-dodecoxy-2-hydroxypropoxy]-2-hydroxypropoxy]propane-1,2-diol
CID 11729241
1-ethyl-4-[2-(4-heptylcyclohexyl)ethynyl]cyclohexane
CID 19985073
3-hexoxypropane-1,2-diol;2-[2-(2-hydroxyethoxy)ethoxy]ethanol
CID 174323318
5-[2-[2-ethyl-4-[2-(4-pentylcyclohexyl)ethynyl]cyclohexyl]ethynyl]-1,3-diazinane
CID 140509653

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydroxypropoxy)ethyl 2,5-bis[2-(4-pentylcyclohexyl)ethynyl]cyclohexane-1-carboxylate?
The IUPAC name of 2-(2,3-dihydroxypropoxy)ethyl 2,5-bis[2-(4-pentylcyclohexyl)ethynyl]cyclohexane-1-carboxylate (CID 140509641) is 2-(2,3-dihydroxypropoxy)ethyl 2,5-bis[2-(4-pentylcyclohexyl)ethynyl]cyclohexane-1-carboxylate.
What is the SMILES notation for 2-(2,3-dihydroxypropoxy)ethyl 2,5-bis[2-(4-pentylcyclohexyl)ethynyl]cyclohexane-1-carboxylate?
The canonical SMILES for 2-(2,3-dihydroxypropoxy)ethyl 2,5-bis[2-(4-pentylcyclohexyl)ethynyl]cyclohexane-1-carboxylate is CCCCCC1CCC(C#CC2CCC(C#CC3CCC(CCCCC)CC3)C(C(=O)OCCOCC(O)CO)C2)CC1.
What is the InChIKey of 2-(2,3-dihydroxypropoxy)ethyl 2,5-bis[2-(4-pentylcyclohexyl)ethynyl]cyclohexane-1-carboxylate?
The InChIKey is VGYSXPHXMQHLLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H62O5/c1-3-5-7-9-30-11-15-32(16-12-30)19-20-34-22-24-35(23-21-33-17-13-31(14-18-33)10-8-6-4-2)37(27-34)38(41)43-26-25-42-29-36(40)28-39/h30-37,39-40H,3-18,22,24-29H2,1-2H3.
What are the key properties of 2-(2,3-dihydroxypropoxy)ethyl 2,5-bis[2-(4-pentylcyclohexyl)ethynyl]cyclohexane-1-carboxylate?
2-(2,3-dihydroxypropoxy)ethyl 2,5-bis[2-(4-pentylcyclohexyl)ethynyl]cyclohexane-1-carboxylate has a molecular weight of 598.91 g/mol, XLogP of 7.71, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydroxypropoxy)ethyl 2,5-bis[2-(4-pentylcyclohexyl)ethynyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 140509641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).