[4,7,8-trimethyl-9-[2-methyl-4-[2-[4-(4-pentylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]ethyl]cyclohexyl]nonyl] 2-methylprop-2-enoate

C42H68O2 — CID 138529774

About [4,7,8-trimethyl-9-[2-methyl-4-[2-[4-(4-pentylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]ethyl]cyclohexyl]nonyl] 2-methylprop-2-enoate

[4,7,8-trimethyl-9-[2-methyl-4-[2-[4-(4-pentylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]ethyl]cyclohexyl]nonyl] 2-methylprop-2-enoate (PubChem CID 138529774) has the molecular formula C42H68O2 and a molecular weight of 605.00 g/mol. Its IUPAC name is [4,7,8-trimethyl-9-[2-methyl-4-[2-[4-(4-pentylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]ethyl]cyclohexyl]nonyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [4,7,8-trimethyl-9-[2-methyl-4-[2-[4-(4-pentylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]ethyl]cyclohexyl]nonyl] 2-methylprop-2-enoate
• PubChem CID: 138529774
• Molecular Formula: C42H68O2
• Molecular Weight: 605.00 g/mol
• Exact Mass: 604.52
• IUPAC Name: [4,7,8-trimethyl-9-[2-methyl-4-[2-[4-(4-pentylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]ethyl]cyclohexyl]nonyl] 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCCC(C)CCC(C)C(C)CC1CCC(CCC2=CC=C(C3=CC=C(CCCCC)CC3)CC2)CC1C
• InChI: InChI=1S/C42H68O2/c1-8-9-10-13-36-18-23-39(24-19-36)40-25-20-37(21-26-40)16-17-38-22-27-41(35(7)29-38)30-34(6)33(5)15-14-32(4)12-11-28-44-42(43)31(2)3/h18,20,23,25,32-35,38,41H,2,8-17,19,21-22,24,26-30H2,1,3-7H3
• InChIKey: QUZSKYHDYKEGMO-UHFFFAOYSA-N
• XLogP: 12.67
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 19
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.00
LogP ≤ 5	12.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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 [4,7,8-trimethyl-9-[2-methyl-4-[2-[4-(4-pentylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]ethyl]cyclohexyl]nonyl] 2-methylprop-2-enoate?

The IUPAC name of [4,7,8-trimethyl-9-[2-methyl-4-[2-[4-(4-pentylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]ethyl]cyclohexyl]nonyl] 2-methylprop-2-enoate (CID 138529774) is [4,7,8-trimethyl-9-[2-methyl-4-[2-[4-(4-pentylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]ethyl]cyclohexyl]nonyl] 2-methylprop-2-enoate.

What is the SMILES notation for [4,7,8-trimethyl-9-[2-methyl-4-[2-[4-(4-pentylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]ethyl]cyclohexyl]nonyl] 2-methylprop-2-enoate?

The canonical SMILES for [4,7,8-trimethyl-9-[2-methyl-4-[2-[4-(4-pentylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]ethyl]cyclohexyl]nonyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCCCC(C)CCC(C)C(C)CC1CCC(CCC2=CC=C(C3=CC=C(CCCCC)CC3)CC2)CC1C.

What is the InChIKey of [4,7,8-trimethyl-9-[2-methyl-4-[2-[4-(4-pentylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]ethyl]cyclohexyl]nonyl] 2-methylprop-2-enoate?

The InChIKey is QUZSKYHDYKEGMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H68O2/c1-8-9-10-13-36-18-23-39(24-19-36)40-25-20-37(21-26-40)16-17-38-22-27-41(35(7)29-38)30-34(6)33(5)15-14-32(4)12-11-28-44-42(43)31(2)3/h18,20,23,25,32-35,38,41H,2,8-17,19,21-22,24,26-30H2,1,3-7H3.

What are the key properties of [4,7,8-trimethyl-9-[2-methyl-4-[2-[4-(4-pentylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]ethyl]cyclohexyl]nonyl] 2-methylprop-2-enoate?

[4,7,8-trimethyl-9-[2-methyl-4-[2-[4-(4-pentylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]ethyl]cyclohexyl]nonyl] 2-methylprop-2-enoate has a molecular weight of 605.00 g/mol, XLogP of 12.67, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [4,7,8-trimethyl-9-[2-methyl-4-[2-[4-(4-pentylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]ethyl]cyclohexyl]nonyl] 2-methylprop-2-enoate is sourced from PubChem (CID 138529774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).