methane;molecular hydrogen;propane;2-[2-[2-[2-[2-[2-[(4-sulfanylcyclohexyl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-oxopentanoate

C29H61NO10S — CID 142542110

About methane;molecular hydrogen;propane;2-[2-[2-[2-[2-[2-[(4-sulfanylcyclohexyl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-oxopentanoate

methane;molecular hydrogen;propane;2-[2-[2-[2-[2-[2-[(4-sulfanylcyclohexyl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-oxopentanoate (PubChem CID 142542110) has the molecular formula C29H61NO10S and a molecular weight of 615.87 g/mol. Its IUPAC name is methane;molecular hydrogen;propane;2-[2-[2-[2-[2-[2-[(4-sulfanylcyclohexyl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-oxopentanoate.

Molecular Properties

• Compound Name: methane;molecular hydrogen;propane;2-[2-[2-[2-[2-[2-[(4-sulfanylcyclohexyl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-oxopentanoate
• PubChem CID: 142542110
• Molecular Formula: C29H61NO10S
• Molecular Weight: 615.87 g/mol
• Exact Mass: 615.40
• IUPAC Name: methane;molecular hydrogen;propane;2-[2-[2-[2-[2-[2-[(4-sulfanylcyclohexyl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-oxopentanoate
• SMILES: C.C.CC(=O)CCC(=O)OCCOCCOCCOCCOCCOCCNC(=O)OC1CCC(S)CC1.CCC.[H][H]
• InChI: InChI=1S/C24H43NO10S.C3H8.2CH4.H2/c1-20(26)2-7-23(27)34-19-18-33-17-16-32-15-14-31-13-12-30-11-10-29-9-8-25-24(28)35-21-3-5-22(36)6-4-21;1-3-2;;;/h21-22,36H,2-19H2,1H3,(H,25,28);3H2,1-2H3;2*1H4;1H
• InChIKey: UEMRWDXDIPYMKE-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 127.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.87
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methane;molecular hydrogen;propane;2-[2-[2-[2-[2-[2-[(4-sulfanylcyclohexyl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-oxopentanoate?

The IUPAC name of methane;molecular hydrogen;propane;2-[2-[2-[2-[2-[2-[(4-sulfanylcyclohexyl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-oxopentanoate (CID 142542110) is methane;molecular hydrogen;propane;2-[2-[2-[2-[2-[2-[(4-sulfanylcyclohexyl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-oxopentanoate.

What is the SMILES notation for methane;molecular hydrogen;propane;2-[2-[2-[2-[2-[2-[(4-sulfanylcyclohexyl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-oxopentanoate?

The canonical SMILES for methane;molecular hydrogen;propane;2-[2-[2-[2-[2-[2-[(4-sulfanylcyclohexyl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-oxopentanoate is C.C.CC(=O)CCC(=O)OCCOCCOCCOCCOCCOCCNC(=O)OC1CCC(S)CC1.CCC.[H][H].

What is the InChIKey of methane;molecular hydrogen;propane;2-[2-[2-[2-[2-[2-[(4-sulfanylcyclohexyl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-oxopentanoate?

The InChIKey is UEMRWDXDIPYMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H43NO10S.C3H8.2CH4.H2/c1-20(26)2-7-23(27)34-19-18-33-17-16-32-15-14-31-13-12-30-11-10-29-9-8-25-24(28)35-21-3-5-22(36)6-4-21;1-3-2;;;/h21-22,36H,2-19H2,1H3,(H,25,28);3H2,1-2H3;2*1H4;1H.

What are the key properties of methane;molecular hydrogen;propane;2-[2-[2-[2-[2-[2-[(4-sulfanylcyclohexyl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-oxopentanoate?

methane;molecular hydrogen;propane;2-[2-[2-[2-[2-[2-[(4-sulfanylcyclohexyl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-oxopentanoate has a molecular weight of 615.87 g/mol, XLogP of 4.88, 22 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methane;molecular hydrogen;propane;2-[2-[2-[2-[2-[2-[(4-sulfanylcyclohexyl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-oxopentanoate is sourced from PubChem (CID 142542110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).