2-[3-[3-(hydroxymethyl)but-3-enoxy]-5-[4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]cyclohexa-1,5-dien-1-yl]phenoxy]ethyl prop-2-enoate

C41H50O5 — CID 142282569

About 2-[3-[3-(hydroxymethyl)but-3-enoxy]-5-[4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]cyclohexa-1,5-dien-1-yl]phenoxy]ethyl prop-2-enoate

2-[3-[3-(hydroxymethyl)but-3-enoxy]-5-[4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]cyclohexa-1,5-dien-1-yl]phenoxy]ethyl prop-2-enoate (PubChem CID 142282569) has the molecular formula C41H50O5 and a molecular weight of 622.85 g/mol. Its IUPAC name is 2-[3-[3-(hydroxymethyl)but-3-enoxy]-5-[4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]cyclohexa-1,5-dien-1-yl]phenoxy]ethyl prop-2-enoate.

Molecular Properties

• Compound Name: 2-[3-[3-(hydroxymethyl)but-3-enoxy]-5-[4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]cyclohexa-1,5-dien-1-yl]phenoxy]ethyl prop-2-enoate
• PubChem CID: 142282569
• Molecular Formula: C41H50O5
• Molecular Weight: 622.85 g/mol
• Exact Mass: 622.37
• IUPAC Name: 2-[3-[3-(hydroxymethyl)but-3-enoxy]-5-[4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]cyclohexa-1,5-dien-1-yl]phenoxy]ethyl prop-2-enoate
• SMILES: C=CC(=O)OCCOc1cc(OCCC(=C)CO)cc(C2=CCC(C#Cc3ccc(C4CCC(CCCCC)CC4)cc3)C=C2)c1
• InChI: InChI=1S/C41H50O5/c1-4-6-7-8-32-11-17-35(18-12-32)36-19-13-33(14-20-36)9-10-34-15-21-37(22-16-34)38-27-39(44-24-23-31(3)30-42)29-40(28-38)45-25-26-46-41(43)5-2/h5,13-15,19-22,27-29,32,34-35,42H,2-4,6-8,11-12,16-18,23-26,30H2,1H3
• InChIKey: BYQYWPDVCRJMKD-UHFFFAOYSA-N
• XLogP: 8.98
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.85
LogP ≤ 5	8.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(hydroxymethyl)but-3-enoxy]-5-[4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]cyclohexa-1,5-dien-1-yl]phenoxy]ethyl prop-2-enoate?

The IUPAC name of 2-[3-[3-(hydroxymethyl)but-3-enoxy]-5-[4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]cyclohexa-1,5-dien-1-yl]phenoxy]ethyl prop-2-enoate (CID 142282569) is 2-[3-[3-(hydroxymethyl)but-3-enoxy]-5-[4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]cyclohexa-1,5-dien-1-yl]phenoxy]ethyl prop-2-enoate.

What is the SMILES notation for 2-[3-[3-(hydroxymethyl)but-3-enoxy]-5-[4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]cyclohexa-1,5-dien-1-yl]phenoxy]ethyl prop-2-enoate?

The canonical SMILES for 2-[3-[3-(hydroxymethyl)but-3-enoxy]-5-[4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]cyclohexa-1,5-dien-1-yl]phenoxy]ethyl prop-2-enoate is C=CC(=O)OCCOc1cc(OCCC(=C)CO)cc(C2=CCC(C#Cc3ccc(C4CCC(CCCCC)CC4)cc3)C=C2)c1.

What is the InChIKey of 2-[3-[3-(hydroxymethyl)but-3-enoxy]-5-[4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]cyclohexa-1,5-dien-1-yl]phenoxy]ethyl prop-2-enoate?

The InChIKey is BYQYWPDVCRJMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H50O5/c1-4-6-7-8-32-11-17-35(18-12-32)36-19-13-33(14-20-36)9-10-34-15-21-37(22-16-34)38-27-39(44-24-23-31(3)30-42)29-40(28-38)45-25-26-46-41(43)5-2/h5,13-15,19-22,27-29,32,34-35,42H,2-4,6-8,11-12,16-18,23-26,30H2,1H3.

What are the key properties of 2-[3-[3-(hydroxymethyl)but-3-enoxy]-5-[4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]cyclohexa-1,5-dien-1-yl]phenoxy]ethyl prop-2-enoate?

2-[3-[3-(hydroxymethyl)but-3-enoxy]-5-[4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]cyclohexa-1,5-dien-1-yl]phenoxy]ethyl prop-2-enoate has a molecular weight of 622.85 g/mol, XLogP of 8.98, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-(hydroxymethyl)but-3-enoxy]-5-[4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]cyclohexa-1,5-dien-1-yl]phenoxy]ethyl prop-2-enoate is sourced from PubChem (CID 142282569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).