(4Z,6E,7E,9Z)-6-(3-fluoro-3-methylbutylidene)-N-hepta-1,6-dien-2-yl-2,2,7,9-tetramethylundeca-4,7,9-trien-1-amine

C27H44FN — CID 126586993

IUPAC(4Z,6E,7E,9Z)-6-(3-fluoro-3-methylbutylidene)-N-hepta-1,6-dien-2-yl-2,2,7,9-tetramethylundeca-4,7,9-trien-1-amine
SMILESC=CCCCC(=C)NCC(C)(C)C/C=C\C(=C/CC(C)(C)F)\C(C)=C\C(C)=C/C
InChIInChI=1S/C27H44FN/c1-10-12-13-15-24(5)29-21-26(6,7)18-14-16-25(17-19-27(8,9)28)23(4)20-22(3)11-2/h10-11,14,16-17,20,29H,1,5,12-13,15,18-19,21H2,2-4,6-9H3/b16-14-,22-11-,23-20+,25-17+
InChIKeyDSADMMHVMVRLCD-NGTDHQKJSA-N
MW401.65 g/mol
LogP8.40
Rot. Bonds14

About (4Z,6E,7E,9Z)-6-(3-fluoro-3-methylbutylidene)-N-hepta-1,6-dien-2-yl-2,2,7,9-tetramethylundeca-4,7,9-trien-1-amine

(4Z,6E,7E,9Z)-6-(3-fluoro-3-methylbutylidene)-N-hepta-1,6-dien-2-yl-2,2,7,9-tetramethylundeca-4,7,9-trien-1-amine (PubChem CID 126586993) has the molecular formula C27H44FN and a molecular weight of 401.65 g/mol. Its IUPAC name is (4Z,6E,7E,9Z)-6-(3-fluoro-3-methylbutylidene)-N-hepta-1,6-dien-2-yl-2,2,7,9-tetramethylundeca-4,7,9-trien-1-amine.

Molecular Properties

Compound Name(4Z,6E,7E,9Z)-6-(3-fluoro-3-methylbutylidene)-N-hepta-1,6-dien-2-yl-2,2,7,9-tetramethylundeca-4,7,9-trien-1-amine
PubChem CID126586993
Molecular FormulaC27H44FN
Molecular Weight401.65 g/mol
Exact Mass401.35
IUPAC Name(4Z,6E,7E,9Z)-6-(3-fluoro-3-methylbutylidene)-N-hepta-1,6-dien-2-yl-2,2,7,9-tetramethylundeca-4,7,9-trien-1-amine
SMILESC=CCCCC(=C)NCC(C)(C)C/C=C\C(=C/CC(C)(C)F)\C(C)=C\C(C)=C/C
InChIInChI=1S/C27H44FN/c1-10-12-13-15-24(5)29-21-26(6,7)18-14-16-25(17-19-27(8,9)28)23(4)20-22(3)11-2/h10-11,14,16-17,20,29H,1,5,12-13,15,18-19,21H2,2-4,6-9H3/b16-14-,22-11-,23-20+,25-17+
InChIKeyDSADMMHVMVRLCD-NGTDHQKJSA-N
XLogP8.40
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.65
LogP ≤ 58.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (4Z,6E,7E,9Z)-6-(3-fluoro-3-methylbutylidene)-N-hepta-1,6-dien-2-yl-2,2,7,9-tetramethylundeca-4,7,9-trien-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4Z,6E,7E,9Z)-6-(3-fluoro-3-methylbutylidene)-N-hepta-1,6-dien-2-yl-2,2,7,9-tetramethylundeca-4,7,9-trien-1-amine?
The IUPAC name of (4Z,6E,7E,9Z)-6-(3-fluoro-3-methylbutylidene)-N-hepta-1,6-dien-2-yl-2,2,7,9-tetramethylundeca-4,7,9-trien-1-amine (CID 126586993) is (4Z,6E,7E,9Z)-6-(3-fluoro-3-methylbutylidene)-N-hepta-1,6-dien-2-yl-2,2,7,9-tetramethylundeca-4,7,9-trien-1-amine.
What is the SMILES notation for (4Z,6E,7E,9Z)-6-(3-fluoro-3-methylbutylidene)-N-hepta-1,6-dien-2-yl-2,2,7,9-tetramethylundeca-4,7,9-trien-1-amine?
The canonical SMILES for (4Z,6E,7E,9Z)-6-(3-fluoro-3-methylbutylidene)-N-hepta-1,6-dien-2-yl-2,2,7,9-tetramethylundeca-4,7,9-trien-1-amine is C=CCCCC(=C)NCC(C)(C)C/C=C\C(=C/CC(C)(C)F)\C(C)=C\C(C)=C/C.
What is the InChIKey of (4Z,6E,7E,9Z)-6-(3-fluoro-3-methylbutylidene)-N-hepta-1,6-dien-2-yl-2,2,7,9-tetramethylundeca-4,7,9-trien-1-amine?
The InChIKey is DSADMMHVMVRLCD-NGTDHQKJSA-N. The full InChI is InChI=1S/C27H44FN/c1-10-12-13-15-24(5)29-21-26(6,7)18-14-16-25(17-19-27(8,9)28)23(4)20-22(3)11-2/h10-11,14,16-17,20,29H,1,5,12-13,15,18-19,21H2,2-4,6-9H3/b16-14-,22-11-,23-20+,25-17+.
What are the key properties of (4Z,6E,7E,9Z)-6-(3-fluoro-3-methylbutylidene)-N-hepta-1,6-dien-2-yl-2,2,7,9-tetramethylundeca-4,7,9-trien-1-amine?
(4Z,6E,7E,9Z)-6-(3-fluoro-3-methylbutylidene)-N-hepta-1,6-dien-2-yl-2,2,7,9-tetramethylundeca-4,7,9-trien-1-amine has a molecular weight of 401.65 g/mol, XLogP of 8.40, 14 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,6E,7E,9Z)-6-(3-fluoro-3-methylbutylidene)-N-hepta-1,6-dien-2-yl-2,2,7,9-tetramethylundeca-4,7,9-trien-1-amine is sourced from PubChem (CID 126586993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).