8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octyl 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate

C40H64O2 — CID 78115635

About 8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octyl 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate

8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octyl 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate (PubChem CID 78115635) has the molecular formula C40H64O2 and a molecular weight of 576.95 g/mol. Its IUPAC name is 8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octyl 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate.

Molecular Properties

• Compound Name: 8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octyl 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
• PubChem CID: 78115635
• Molecular Formula: C40H64O2
• Molecular Weight: 576.95 g/mol
• Exact Mass: 576.49
• IUPAC Name: 8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octyl 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
• SMILES: CCCCCC1CC1CC1CC1CCCCCCCCOC(=O)C=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C
• InChI: InChI=1S/C40H64O2/c1-7-8-13-21-34-28-36(34)30-37-29-35(37)22-14-11-9-10-12-15-26-42-39(41)27-32(3)19-16-18-31(2)23-24-38-33(4)20-17-25-40(38,5)6/h16,18-19,23-24,27,34-37H,7-15,17,20-22,25-26,28-30H2,1-6H3
• InChIKey: XNQWRCWFLXWGER-UHFFFAOYSA-N
• XLogP: 12.03
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 20
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.95
LogP ≤ 5	12.03
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octyl 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate?

The IUPAC name of 8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octyl 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate (CID 78115635) is 8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octyl 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate.

What is the SMILES notation for 8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octyl 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate?

The canonical SMILES for 8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octyl 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate is CCCCCC1CC1CC1CC1CCCCCCCCOC(=O)C=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C.

What is the InChIKey of 8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octyl 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate?

The InChIKey is XNQWRCWFLXWGER-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H64O2/c1-7-8-13-21-34-28-36(34)30-37-29-35(37)22-14-11-9-10-12-15-26-42-39(41)27-32(3)19-16-18-31(2)23-24-38-33(4)20-17-25-40(38,5)6/h16,18-19,23-24,27,34-37H,7-15,17,20-22,25-26,28-30H2,1-6H3.

What are the key properties of 8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octyl 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate?

8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octyl 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate has a molecular weight of 576.95 g/mol, XLogP of 12.03, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octyl 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate is sourced from PubChem (CID 78115635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).