(3Z)-3-ethyl-N-[(2E,4Z)-5-[(E)-3-fluorobut-2-en-2-yl]nona-2,4-dienyl]-N,4,5-trimethyldeca-1,3-dien-2-amine

C28H48FN — CID 130243094

IUPAC(3Z)-3-ethyl-N-[(2E,4Z)-5-[(E)-3-fluorobut-2-en-2-yl]nona-2,4-dienyl]-N,4,5-trimethyldeca-1,3-dien-2-amine
SMILESC=C(/C(CC)=C(/C)C(C)CCCCC)N(C)C/C=C/C=C(CCCC)\C(C)=C(/C)F
InChIInChI=1S/C28H48FN/c1-10-13-15-18-22(4)23(5)28(12-3)26(8)30(9)21-17-16-20-27(19-14-11-2)24(6)25(7)29/h16-17,20,22H,8,10-15,18-19,21H2,1-7,9H3/b17-16+,25-24+,27-20-,28-23-
InChIKeyGRFZCQZEJKNVMY-HOJPRROGSA-N
MW417.70 g/mol
LogP9.31
Rot. Bonds15

About (3Z)-3-ethyl-N-[(2E,4Z)-5-[(E)-3-fluorobut-2-en-2-yl]nona-2,4-dienyl]-N,4,5-trimethyldeca-1,3-dien-2-amine

(3Z)-3-ethyl-N-[(2E,4Z)-5-[(E)-3-fluorobut-2-en-2-yl]nona-2,4-dienyl]-N,4,5-trimethyldeca-1,3-dien-2-amine (PubChem CID 130243094) has the molecular formula C28H48FN and a molecular weight of 417.70 g/mol. Its IUPAC name is (3Z)-3-ethyl-N-[(2E,4Z)-5-[(E)-3-fluorobut-2-en-2-yl]nona-2,4-dienyl]-N,4,5-trimethyldeca-1,3-dien-2-amine.

Molecular Properties

Compound Name(3Z)-3-ethyl-N-[(2E,4Z)-5-[(E)-3-fluorobut-2-en-2-yl]nona-2,4-dienyl]-N,4,5-trimethyldeca-1,3-dien-2-amine
PubChem CID130243094
Molecular FormulaC28H48FN
Molecular Weight417.70 g/mol
Exact Mass417.38
IUPAC Name(3Z)-3-ethyl-N-[(2E,4Z)-5-[(E)-3-fluorobut-2-en-2-yl]nona-2,4-dienyl]-N,4,5-trimethyldeca-1,3-dien-2-amine
SMILESC=C(/C(CC)=C(/C)C(C)CCCCC)N(C)C/C=C/C=C(CCCC)\C(C)=C(/C)F
InChIInChI=1S/C28H48FN/c1-10-13-15-18-22(4)23(5)28(12-3)26(8)30(9)21-17-16-20-27(19-14-11-2)24(6)25(7)29/h16-17,20,22H,8,10-15,18-19,21H2,1-7,9H3/b17-16+,25-24+,27-20-,28-23-
InChIKeyGRFZCQZEJKNVMY-HOJPRROGSA-N
XLogP9.31
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.70
LogP ≤ 59.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3Z)-3-ethyl-N-[(2E,4Z)-5-[(E)-3-fluorobut-2-en-2-yl]nona-2,4-dienyl]-N,4,5-trimethyldeca-1,3-dien-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-ethyl-N-[(2E,4Z)-5-[(E)-3-fluorobut-2-en-2-yl]nona-2,4-dienyl]-N,4,5-trimethyldeca-1,3-dien-2-amine?
The IUPAC name of (3Z)-3-ethyl-N-[(2E,4Z)-5-[(E)-3-fluorobut-2-en-2-yl]nona-2,4-dienyl]-N,4,5-trimethyldeca-1,3-dien-2-amine (CID 130243094) is (3Z)-3-ethyl-N-[(2E,4Z)-5-[(E)-3-fluorobut-2-en-2-yl]nona-2,4-dienyl]-N,4,5-trimethyldeca-1,3-dien-2-amine.
What is the SMILES notation for (3Z)-3-ethyl-N-[(2E,4Z)-5-[(E)-3-fluorobut-2-en-2-yl]nona-2,4-dienyl]-N,4,5-trimethyldeca-1,3-dien-2-amine?
The canonical SMILES for (3Z)-3-ethyl-N-[(2E,4Z)-5-[(E)-3-fluorobut-2-en-2-yl]nona-2,4-dienyl]-N,4,5-trimethyldeca-1,3-dien-2-amine is C=C(/C(CC)=C(/C)C(C)CCCCC)N(C)C/C=C/C=C(CCCC)\C(C)=C(/C)F.
What is the InChIKey of (3Z)-3-ethyl-N-[(2E,4Z)-5-[(E)-3-fluorobut-2-en-2-yl]nona-2,4-dienyl]-N,4,5-trimethyldeca-1,3-dien-2-amine?
The InChIKey is GRFZCQZEJKNVMY-HOJPRROGSA-N. The full InChI is InChI=1S/C28H48FN/c1-10-13-15-18-22(4)23(5)28(12-3)26(8)30(9)21-17-16-20-27(19-14-11-2)24(6)25(7)29/h16-17,20,22H,8,10-15,18-19,21H2,1-7,9H3/b17-16+,25-24+,27-20-,28-23-.
What are the key properties of (3Z)-3-ethyl-N-[(2E,4Z)-5-[(E)-3-fluorobut-2-en-2-yl]nona-2,4-dienyl]-N,4,5-trimethyldeca-1,3-dien-2-amine?
(3Z)-3-ethyl-N-[(2E,4Z)-5-[(E)-3-fluorobut-2-en-2-yl]nona-2,4-dienyl]-N,4,5-trimethyldeca-1,3-dien-2-amine has a molecular weight of 417.70 g/mol, XLogP of 9.31, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-ethyl-N-[(2E,4Z)-5-[(E)-3-fluorobut-2-en-2-yl]nona-2,4-dienyl]-N,4,5-trimethyldeca-1,3-dien-2-amine is sourced from PubChem (CID 130243094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).