1-[7-(2,3-dimethylbutyl)-4-[5-[2-[2-ethyl-1-[8-[1-[2-[4-(2-ethylcyclopropyl)-2,4,5-trimethylhexyl]cyclopropyl]-2-methylpropan-2-yl]-4,4,6,7,7,9,10-heptamethyl-3-propan-2-ylhexadecan-2-yl]cyclopropyl]-3-methylcyclopropyl]-3,4,4,5-tetramethylhexyl]-3,5,6-trimethyldodec-4-en-3-yl]-3-(3,4-dimethylpentyl)cyclobutane

C98H186 — CID 123331112

About 1-[7-(2,3-dimethylbutyl)-4-[5-[2-[2-ethyl-1-[8-[1-[2-[4-(2-ethylcyclopropyl)-2,4,5-trimethylhexyl]cyclopropyl]-2-methylpropan-2-yl]-4,4,6,7,7,9,10-heptamethyl-3-propan-2-ylhexadecan-2-yl]cyclopropyl]-3-methylcyclopropyl]-3,4,4,5-tetramethylhexyl]-3,5,6-trimethyldodec-4-en-3-yl]-3-(3,4-dimethylpentyl)cyclobutane

1-[7-(2,3-dimethylbutyl)-4-[5-[2-[2-ethyl-1-[8-[1-[2-[4-(2-ethylcyclopropyl)-2,4,5-trimethylhexyl]cyclopropyl]-2-methylpropan-2-yl]-4,4,6,7,7,9,10-heptamethyl-3-propan-2-ylhexadecan-2-yl]cyclopropyl]-3-methylcyclopropyl]-3,4,4,5-tetramethylhexyl]-3,5,6-trimethyldodec-4-en-3-yl]-3-(3,4-dimethylpentyl)cyclobutane (PubChem CID 123331112) has the molecular formula C98H186 and a molecular weight of 1364.57 g/mol. Its IUPAC name is 1-[7-(2,3-dimethylbutyl)-4-[5-[2-[2-ethyl-1-[8-[1-[2-[4-(2-ethylcyclopropyl)-2,4,5-trimethylhexyl]cyclopropyl]-2-methylpropan-2-yl]-4,4,6,7,7,9,10-heptamethyl-3-propan-2-ylhexadecan-2-yl]cyclopropyl]-3-methylcyclopropyl]-3,4,4,5-tetramethylhexyl]-3,5,6-trimethyldodec-4-en-3-yl]-3-(3,4-dimethylpentyl)cyclobutane.

Molecular Properties

• Compound Name: 1-[7-(2,3-dimethylbutyl)-4-[5-[2-[2-ethyl-1-[8-[1-[2-[4-(2-ethylcyclopropyl)-2,4,5-trimethylhexyl]cyclopropyl]-2-methylpropan-2-yl]-4,4,6,7,7,9,10-heptamethyl-3-propan-2-ylhexadecan-2-yl]cyclopropyl]-3-methylcyclopropyl]-3,4,4,5-tetramethylhexyl]-3,5,6-trimethyldodec-4-en-3-yl]-3-(3,4-dimethylpentyl)cyclobutane
• PubChem CID: 123331112
• Molecular Formula: C98H186
• Molecular Weight: 1364.57 g/mol
• Exact Mass: 1363.46
• IUPAC Name: 1-[7-(2,3-dimethylbutyl)-4-[5-[2-[2-ethyl-1-[8-[1-[2-[4-(2-ethylcyclopropyl)-2,4,5-trimethylhexyl]cyclopropyl]-2-methylpropan-2-yl]-4,4,6,7,7,9,10-heptamethyl-3-propan-2-ylhexadecan-2-yl]cyclopropyl]-3-methylcyclopropyl]-3,4,4,5-tetramethylhexyl]-3,5,6-trimethyldodec-4-en-3-yl]-3-(3,4-dimethylpentyl)cyclobutane
• SMILES: CCCCCCC(C)C(C)C(C(C)(C)CC1CC1CC(C)CC(C)(C(C)C)C1CC1CC)C(C)(C)C(C)CC(C)(C)C(C(C)C)C(C)C1(C2C(C)C2C(C)(C)C(C)(C)C(C)CCC(=C(C)C(C)C(CCCCC)CC(C)C(C)C)C(C)(CC)C2CC(CCC(C)C(C)C)C2)CC1CC
• InChI: InChI=1S/C98H186/c1-37-42-44-46-47-69(16)73(20)90(92(27,28)61-82-57-81(82)53-67(14)59-97(36,66(12)13)86-58-79(86)39-3)93(29,30)72(19)60-91(25,26)87(65(10)11)77(24)98(62-83(98)40-4)89-76(23)88(89)95(33,34)94(31,32)71(18)50-52-85(75(22)74(21)80(48-45-43-38-2)54-70(17)64(8)9)96(35,41-5)84-55-78(56-84)51-49-68(15)63(6)7/h63-74,76-84,86-90H,37-62H2,1-36H3
• InChIKey: IAOLMLXXFVFYGV-UHFFFAOYSA-N
• XLogP: 32.12
• TPSA: 0.00 Ų
• Rotatable Bonds: 49
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1364.57
LogP ≤ 5	32.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[7-(2,3-dimethylbutyl)-4-[5-[2-[2-ethyl-1-[8-[1-[2-[4-(2-ethylcyclopropyl)-2,4,5-trimethylhexyl]cyclopropyl]-2-methylpropan-2-yl]-4,4,6,7,7,9,10-heptamethyl-3-propan-2-ylhexadecan-2-yl]cyclopropyl]-3-methylcyclopropyl]-3,4,4,5-tetramethylhexyl]-3,5,6-trimethyldodec-4-en-3-yl]-3-(3,4-dimethylpentyl)cyclobutane?

The IUPAC name of 1-[7-(2,3-dimethylbutyl)-4-[5-[2-[2-ethyl-1-[8-[1-[2-[4-(2-ethylcyclopropyl)-2,4,5-trimethylhexyl]cyclopropyl]-2-methylpropan-2-yl]-4,4,6,7,7,9,10-heptamethyl-3-propan-2-ylhexadecan-2-yl]cyclopropyl]-3-methylcyclopropyl]-3,4,4,5-tetramethylhexyl]-3,5,6-trimethyldodec-4-en-3-yl]-3-(3,4-dimethylpentyl)cyclobutane (CID 123331112) is 1-[7-(2,3-dimethylbutyl)-4-[5-[2-[2-ethyl-1-[8-[1-[2-[4-(2-ethylcyclopropyl)-2,4,5-trimethylhexyl]cyclopropyl]-2-methylpropan-2-yl]-4,4,6,7,7,9,10-heptamethyl-3-propan-2-ylhexadecan-2-yl]cyclopropyl]-3-methylcyclopropyl]-3,4,4,5-tetramethylhexyl]-3,5,6-trimethyldodec-4-en-3-yl]-3-(3,4-dimethylpentyl)cyclobutane.

What is the SMILES notation for 1-[7-(2,3-dimethylbutyl)-4-[5-[2-[2-ethyl-1-[8-[1-[2-[4-(2-ethylcyclopropyl)-2,4,5-trimethylhexyl]cyclopropyl]-2-methylpropan-2-yl]-4,4,6,7,7,9,10-heptamethyl-3-propan-2-ylhexadecan-2-yl]cyclopropyl]-3-methylcyclopropyl]-3,4,4,5-tetramethylhexyl]-3,5,6-trimethyldodec-4-en-3-yl]-3-(3,4-dimethylpentyl)cyclobutane?

The canonical SMILES for 1-[7-(2,3-dimethylbutyl)-4-[5-[2-[2-ethyl-1-[8-[1-[2-[4-(2-ethylcyclopropyl)-2,4,5-trimethylhexyl]cyclopropyl]-2-methylpropan-2-yl]-4,4,6,7,7,9,10-heptamethyl-3-propan-2-ylhexadecan-2-yl]cyclopropyl]-3-methylcyclopropyl]-3,4,4,5-tetramethylhexyl]-3,5,6-trimethyldodec-4-en-3-yl]-3-(3,4-dimethylpentyl)cyclobutane is CCCCCCC(C)C(C)C(C(C)(C)CC1CC1CC(C)CC(C)(C(C)C)C1CC1CC)C(C)(C)C(C)CC(C)(C)C(C(C)C)C(C)C1(C2C(C)C2C(C)(C)C(C)(C)C(C)CCC(=C(C)C(C)C(CCCCC)CC(C)C(C)C)C(C)(CC)C2CC(CCC(C)C(C)C)C2)CC1CC.

What is the InChIKey of 1-[7-(2,3-dimethylbutyl)-4-[5-[2-[2-ethyl-1-[8-[1-[2-[4-(2-ethylcyclopropyl)-2,4,5-trimethylhexyl]cyclopropyl]-2-methylpropan-2-yl]-4,4,6,7,7,9,10-heptamethyl-3-propan-2-ylhexadecan-2-yl]cyclopropyl]-3-methylcyclopropyl]-3,4,4,5-tetramethylhexyl]-3,5,6-trimethyldodec-4-en-3-yl]-3-(3,4-dimethylpentyl)cyclobutane?

The InChIKey is IAOLMLXXFVFYGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H186/c1-37-42-44-46-47-69(16)73(20)90(92(27,28)61-82-57-81(82)53-67(14)59-97(36,66(12)13)86-58-79(86)39-3)93(29,30)72(19)60-91(25,26)87(65(10)11)77(24)98(62-83(98)40-4)89-76(23)88(89)95(33,34)94(31,32)71(18)50-52-85(75(22)74(21)80(48-45-43-38-2)54-70(17)64(8)9)96(35,41-5)84-55-78(56-84)51-49-68(15)63(6)7/h63-74,76-84,86-90H,37-62H2,1-36H3.

What are the key properties of 1-[7-(2,3-dimethylbutyl)-4-[5-[2-[2-ethyl-1-[8-[1-[2-[4-(2-ethylcyclopropyl)-2,4,5-trimethylhexyl]cyclopropyl]-2-methylpropan-2-yl]-4,4,6,7,7,9,10-heptamethyl-3-propan-2-ylhexadecan-2-yl]cyclopropyl]-3-methylcyclopropyl]-3,4,4,5-tetramethylhexyl]-3,5,6-trimethyldodec-4-en-3-yl]-3-(3,4-dimethylpentyl)cyclobutane?

1-[7-(2,3-dimethylbutyl)-4-[5-[2-[2-ethyl-1-[8-[1-[2-[4-(2-ethylcyclopropyl)-2,4,5-trimethylhexyl]cyclopropyl]-2-methylpropan-2-yl]-4,4,6,7,7,9,10-heptamethyl-3-propan-2-ylhexadecan-2-yl]cyclopropyl]-3-methylcyclopropyl]-3,4,4,5-tetramethylhexyl]-3,5,6-trimethyldodec-4-en-3-yl]-3-(3,4-dimethylpentyl)cyclobutane has a molecular weight of 1364.57 g/mol, XLogP of 32.12, 49 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-(2,3-dimethylbutyl)-4-[5-[2-[2-ethyl-1-[8-[1-[2-[4-(2-ethylcyclopropyl)-2,4,5-trimethylhexyl]cyclopropyl]-2-methylpropan-2-yl]-4,4,6,7,7,9,10-heptamethyl-3-propan-2-ylhexadecan-2-yl]cyclopropyl]-3-methylcyclopropyl]-3,4,4,5-tetramethylhexyl]-3,5,6-trimethyldodec-4-en-3-yl]-3-(3,4-dimethylpentyl)cyclobutane is sourced from PubChem (CID 123331112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).