2-[(5E,7E)-3-[[1-(2-fluoropropan-2-yl)cyclopropyl]methyl]-5-methyl-7-prop-1-en-2-ylnona-5,7-dien-4-yl]spiro[3.3]heptane

C27H43F — CID 170418639

About 2-[(5E,7E)-3-[[1-(2-fluoropropan-2-yl)cyclopropyl]methyl]-5-methyl-7-prop-1-en-2-ylnona-5,7-dien-4-yl]spiro[3.3]heptane

2-[(5E,7E)-3-[[1-(2-fluoropropan-2-yl)cyclopropyl]methyl]-5-methyl-7-prop-1-en-2-ylnona-5,7-dien-4-yl]spiro[3.3]heptane (PubChem CID 170418639) has the molecular formula C27H43F and a molecular weight of 386.64 g/mol. Its IUPAC name is 2-[(5E,7E)-3-[[1-(2-fluoropropan-2-yl)cyclopropyl]methyl]-5-methyl-7-prop-1-en-2-ylnona-5,7-dien-4-yl]spiro[3.3]heptane.

Molecular Properties

• Compound Name: 2-[(5E,7E)-3-[[1-(2-fluoropropan-2-yl)cyclopropyl]methyl]-5-methyl-7-prop-1-en-2-ylnona-5,7-dien-4-yl]spiro[3.3]heptane
• PubChem CID: 170418639
• Molecular Formula: C27H43F
• Molecular Weight: 386.64 g/mol
• Exact Mass: 386.33
• IUPAC Name: 2-[(5E,7E)-3-[[1-(2-fluoropropan-2-yl)cyclopropyl]methyl]-5-methyl-7-prop-1-en-2-ylnona-5,7-dien-4-yl]spiro[3.3]heptane
• SMILES: C=C(C)C(=C/C)/C=C(\C)C(C1CC2(CCC2)C1)C(CC)CC1(C(C)(C)F)CC1
• InChI: InChI=1S/C27H43F/c1-8-21(19(3)4)15-20(5)24(23-16-26(17-23)11-10-12-26)22(9-2)18-27(13-14-27)25(6,7)28/h8,15,22-24H,3,9-14,16-18H2,1-2,4-7H3/b20-15+,21-8+
• InChIKey: GNLHBKIEDMGBCW-DJQKYSMESA-N
• XLogP: 8.60
• TPSA: 0.00 Ų
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	386.64
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(5E,7E)-3-[[1-(2-fluoropropan-2-yl)cyclopropyl]methyl]-5-methyl-7-prop-1-en-2-ylnona-5,7-dien-4-yl]spiro[3.3]heptane?

The IUPAC name of 2-[(5E,7E)-3-[[1-(2-fluoropropan-2-yl)cyclopropyl]methyl]-5-methyl-7-prop-1-en-2-ylnona-5,7-dien-4-yl]spiro[3.3]heptane (CID 170418639) is 2-[(5E,7E)-3-[[1-(2-fluoropropan-2-yl)cyclopropyl]methyl]-5-methyl-7-prop-1-en-2-ylnona-5,7-dien-4-yl]spiro[3.3]heptane.

What is the SMILES notation for 2-[(5E,7E)-3-[[1-(2-fluoropropan-2-yl)cyclopropyl]methyl]-5-methyl-7-prop-1-en-2-ylnona-5,7-dien-4-yl]spiro[3.3]heptane?

The canonical SMILES for 2-[(5E,7E)-3-[[1-(2-fluoropropan-2-yl)cyclopropyl]methyl]-5-methyl-7-prop-1-en-2-ylnona-5,7-dien-4-yl]spiro[3.3]heptane is C=C(C)C(=C/C)/C=C(\C)C(C1CC2(CCC2)C1)C(CC)CC1(C(C)(C)F)CC1.

What is the InChIKey of 2-[(5E,7E)-3-[[1-(2-fluoropropan-2-yl)cyclopropyl]methyl]-5-methyl-7-prop-1-en-2-ylnona-5,7-dien-4-yl]spiro[3.3]heptane?

The InChIKey is GNLHBKIEDMGBCW-DJQKYSMESA-N. The full InChI is InChI=1S/C27H43F/c1-8-21(19(3)4)15-20(5)24(23-16-26(17-23)11-10-12-26)22(9-2)18-27(13-14-27)25(6,7)28/h8,15,22-24H,3,9-14,16-18H2,1-2,4-7H3/b20-15+,21-8+.

What are the key properties of 2-[(5E,7E)-3-[[1-(2-fluoropropan-2-yl)cyclopropyl]methyl]-5-methyl-7-prop-1-en-2-ylnona-5,7-dien-4-yl]spiro[3.3]heptane?

2-[(5E,7E)-3-[[1-(2-fluoropropan-2-yl)cyclopropyl]methyl]-5-methyl-7-prop-1-en-2-ylnona-5,7-dien-4-yl]spiro[3.3]heptane has a molecular weight of 386.64 g/mol, XLogP of 8.60, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E,7E)-3-[[1-(2-fluoropropan-2-yl)cyclopropyl]methyl]-5-methyl-7-prop-1-en-2-ylnona-5,7-dien-4-yl]spiro[3.3]heptane is sourced from PubChem (CID 170418639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).