3-[2-[3,5-dihydroxy-4-(hydroxymethyl)pentoxy]-5-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-3-(3-hydroxypropyl)phenyl]propyl 2-methylprop-2-enoate

C47H66O7 — CID 155300260

About 3-[2-[3,5-dihydroxy-4-(hydroxymethyl)pentoxy]-5-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-3-(3-hydroxypropyl)phenyl]propyl 2-methylprop-2-enoate

3-[2-[3,5-dihydroxy-4-(hydroxymethyl)pentoxy]-5-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-3-(3-hydroxypropyl)phenyl]propyl 2-methylprop-2-enoate (PubChem CID 155300260) has the molecular formula C47H66O7 and a molecular weight of 743.04 g/mol. Its IUPAC name is 3-[2-[3,5-dihydroxy-4-(hydroxymethyl)pentoxy]-5-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-3-(3-hydroxypropyl)phenyl]propyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 3-[2-[3,5-dihydroxy-4-(hydroxymethyl)pentoxy]-5-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-3-(3-hydroxypropyl)phenyl]propyl 2-methylprop-2-enoate
• PubChem CID: 155300260
• Molecular Formula: C47H66O7
• Molecular Weight: 743.04 g/mol
• Exact Mass: 742.48
• IUPAC Name: 3-[2-[3,5-dihydroxy-4-(hydroxymethyl)pentoxy]-5-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-3-(3-hydroxypropyl)phenyl]propyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCCc1cc(-c2ccc(-c3ccc(C4CCC(CCCCC)CC4)cc3)cc2CC)cc(CCCO)c1OCCC(O)C(CO)CO
• InChI: InChI=1S/C47H66O7/c1-5-7-8-11-34-14-16-36(17-15-34)37-18-20-38(21-19-37)39-22-23-44(35(6-2)28-39)42-29-40(12-9-25-48)46(53-27-24-45(51)43(31-49)32-50)41(30-42)13-10-26-54-47(52)33(3)4/h18-23,28-30,34,36,43,45,48-51H,3,5-17,24-27,31-32H2,1-2,4H3
• InChIKey: GJEVALJCYPMUBW-UHFFFAOYSA-N
• XLogP: 9.14
• TPSA: 116.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 23
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.04
LogP ≤ 5	9.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3,5-dihydroxy-4-(hydroxymethyl)pentoxy]-5-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-3-(3-hydroxypropyl)phenyl]propyl 2-methylprop-2-enoate?

The IUPAC name of 3-[2-[3,5-dihydroxy-4-(hydroxymethyl)pentoxy]-5-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-3-(3-hydroxypropyl)phenyl]propyl 2-methylprop-2-enoate (CID 155300260) is 3-[2-[3,5-dihydroxy-4-(hydroxymethyl)pentoxy]-5-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-3-(3-hydroxypropyl)phenyl]propyl 2-methylprop-2-enoate.

What is the SMILES notation for 3-[2-[3,5-dihydroxy-4-(hydroxymethyl)pentoxy]-5-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-3-(3-hydroxypropyl)phenyl]propyl 2-methylprop-2-enoate?

The canonical SMILES for 3-[2-[3,5-dihydroxy-4-(hydroxymethyl)pentoxy]-5-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-3-(3-hydroxypropyl)phenyl]propyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCc1cc(-c2ccc(-c3ccc(C4CCC(CCCCC)CC4)cc3)cc2CC)cc(CCCO)c1OCCC(O)C(CO)CO.

What is the InChIKey of 3-[2-[3,5-dihydroxy-4-(hydroxymethyl)pentoxy]-5-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-3-(3-hydroxypropyl)phenyl]propyl 2-methylprop-2-enoate?

The InChIKey is GJEVALJCYPMUBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H66O7/c1-5-7-8-11-34-14-16-36(17-15-34)37-18-20-38(21-19-37)39-22-23-44(35(6-2)28-39)42-29-40(12-9-25-48)46(53-27-24-45(51)43(31-49)32-50)41(30-42)13-10-26-54-47(52)33(3)4/h18-23,28-30,34,36,43,45,48-51H,3,5-17,24-27,31-32H2,1-2,4H3.

What are the key properties of 3-[2-[3,5-dihydroxy-4-(hydroxymethyl)pentoxy]-5-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-3-(3-hydroxypropyl)phenyl]propyl 2-methylprop-2-enoate?

3-[2-[3,5-dihydroxy-4-(hydroxymethyl)pentoxy]-5-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-3-(3-hydroxypropyl)phenyl]propyl 2-methylprop-2-enoate has a molecular weight of 743.04 g/mol, XLogP of 9.14, 23 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3,5-dihydroxy-4-(hydroxymethyl)pentoxy]-5-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-3-(3-hydroxypropyl)phenyl]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 155300260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).