2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole;N,N-dimethylmethanamine

C45H83NO2 — CID 143992121

About 2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole;N,N-dimethylmethanamine

2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole;N,N-dimethylmethanamine (PubChem CID 143992121) has the molecular formula C45H83NO2 and a molecular weight of 670.16 g/mol. Its IUPAC name is 2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole;N,N-dimethylmethanamine.

Molecular Properties

• Compound Name: 2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole;N,N-dimethylmethanamine
• PubChem CID: 143992121
• Molecular Formula: C45H83NO2
• Molecular Weight: 670.16 g/mol
• Exact Mass: 669.64
• IUPAC Name: 2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole;N,N-dimethylmethanamine
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)OC2CCCC2O1.CN(C)C
• InChI: InChI=1S/C42H74O2.C3H9N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38-42(43-40-36-35-37-41(40)44-42)39-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-4(2)3/h11-14,17-20,40-41H,3-10,15-16,21-39H2,1-2H3;1-3H3/b13-11-,14-12-,19-17-,20-18-
• InChIKey: OPLWRZIXLMRBJK-RSTCGTDESA-N
• XLogP: 14.24
• TPSA: 21.70 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 30
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.16
LogP ≤ 5	14.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole;N,N-dimethylmethanamine?

The IUPAC name of 2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole;N,N-dimethylmethanamine (CID 143992121) is 2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole;N,N-dimethylmethanamine.

What is the SMILES notation for 2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole;N,N-dimethylmethanamine?

The canonical SMILES for 2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole;N,N-dimethylmethanamine is CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)OC2CCCC2O1.CN(C)C.

What is the InChIKey of 2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole;N,N-dimethylmethanamine?

The InChIKey is OPLWRZIXLMRBJK-RSTCGTDESA-N. The full InChI is InChI=1S/C42H74O2.C3H9N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38-42(43-40-36-35-37-41(40)44-42)39-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-4(2)3/h11-14,17-20,40-41H,3-10,15-16,21-39H2,1-2H3;1-3H3/b13-11-,14-12-,19-17-,20-18-;.

What are the key properties of 2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole;N,N-dimethylmethanamine?

2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole;N,N-dimethylmethanamine has a molecular weight of 670.16 g/mol, XLogP of 14.24, 30 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole;N,N-dimethylmethanamine is sourced from PubChem (CID 143992121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).