(2Z,7E,9E)-3-[4-(5-butylcyclohepta-1,6-dien-1-yl)-3-methylbut-1-en-2-yl]-10-fluoro-6,7-dimethylundeca-2,7,9-trien-1-amine

C29H46FN — CID 142017509

IUPAC(2Z,7E,9E)-3-[4-(5-butylcyclohepta-1,6-dien-1-yl)-3-methylbut-1-en-2-yl]-10-fluoro-6,7-dimethylundeca-2,7,9-trien-1-amine
SMILESC=C(/C(=C\CN)CCC(C)/C(C)=C/C=C(\C)F)C(C)CC1=CCCC(CCCC)C=C1
InChIInChI=1S/C29H46FN/c1-7-8-10-27-11-9-12-28(17-16-27)21-24(4)26(6)29(19-20-31)18-14-23(3)22(2)13-15-25(5)30/h12-13,15-17,19,23-24,27H,6-11,14,18,20-21,31H2,1-5H3/b22-13+,25-15+,29-19-
InChIKeyYTRXUEVDMCQDIH-PWXHNAJESA-N
MW427.69 g/mol
LogP8.77
Rot. Bonds13

About (2Z,7E,9E)-3-[4-(5-butylcyclohepta-1,6-dien-1-yl)-3-methylbut-1-en-2-yl]-10-fluoro-6,7-dimethylundeca-2,7,9-trien-1-amine

(2Z,7E,9E)-3-[4-(5-butylcyclohepta-1,6-dien-1-yl)-3-methylbut-1-en-2-yl]-10-fluoro-6,7-dimethylundeca-2,7,9-trien-1-amine (PubChem CID 142017509) has the molecular formula C29H46FN and a molecular weight of 427.69 g/mol. Its IUPAC name is (2Z,7E,9E)-3-[4-(5-butylcyclohepta-1,6-dien-1-yl)-3-methylbut-1-en-2-yl]-10-fluoro-6,7-dimethylundeca-2,7,9-trien-1-amine.

Molecular Properties

Compound Name(2Z,7E,9E)-3-[4-(5-butylcyclohepta-1,6-dien-1-yl)-3-methylbut-1-en-2-yl]-10-fluoro-6,7-dimethylundeca-2,7,9-trien-1-amine
PubChem CID142017509
Molecular FormulaC29H46FN
Molecular Weight427.69 g/mol
Exact Mass427.36
IUPAC Name(2Z,7E,9E)-3-[4-(5-butylcyclohepta-1,6-dien-1-yl)-3-methylbut-1-en-2-yl]-10-fluoro-6,7-dimethylundeca-2,7,9-trien-1-amine
SMILESC=C(/C(=C\CN)CCC(C)/C(C)=C/C=C(\C)F)C(C)CC1=CCCC(CCCC)C=C1
InChIInChI=1S/C29H46FN/c1-7-8-10-27-11-9-12-28(17-16-27)21-24(4)26(6)29(19-20-31)18-14-23(3)22(2)13-15-25(5)30/h12-13,15-17,19,23-24,27H,6-11,14,18,20-21,31H2,1-5H3/b22-13+,25-15+,29-19-
InChIKeyYTRXUEVDMCQDIH-PWXHNAJESA-N
XLogP8.77
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.69
LogP ≤ 58.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2Z,7E,9E)-3-[4-(5-butylcyclohepta-1,6-dien-1-yl)-3-methylbut-1-en-2-yl]-10-fluoro-6,7-dimethylundeca-2,7,9-trien-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z,7E,9E)-3-[4-(5-butylcyclohepta-1,6-dien-1-yl)-3-methylbut-1-en-2-yl]-10-fluoro-6,7-dimethylundeca-2,7,9-trien-1-amine?
The IUPAC name of (2Z,7E,9E)-3-[4-(5-butylcyclohepta-1,6-dien-1-yl)-3-methylbut-1-en-2-yl]-10-fluoro-6,7-dimethylundeca-2,7,9-trien-1-amine (CID 142017509) is (2Z,7E,9E)-3-[4-(5-butylcyclohepta-1,6-dien-1-yl)-3-methylbut-1-en-2-yl]-10-fluoro-6,7-dimethylundeca-2,7,9-trien-1-amine.
What is the SMILES notation for (2Z,7E,9E)-3-[4-(5-butylcyclohepta-1,6-dien-1-yl)-3-methylbut-1-en-2-yl]-10-fluoro-6,7-dimethylundeca-2,7,9-trien-1-amine?
The canonical SMILES for (2Z,7E,9E)-3-[4-(5-butylcyclohepta-1,6-dien-1-yl)-3-methylbut-1-en-2-yl]-10-fluoro-6,7-dimethylundeca-2,7,9-trien-1-amine is C=C(/C(=C\CN)CCC(C)/C(C)=C/C=C(\C)F)C(C)CC1=CCCC(CCCC)C=C1.
What is the InChIKey of (2Z,7E,9E)-3-[4-(5-butylcyclohepta-1,6-dien-1-yl)-3-methylbut-1-en-2-yl]-10-fluoro-6,7-dimethylundeca-2,7,9-trien-1-amine?
The InChIKey is YTRXUEVDMCQDIH-PWXHNAJESA-N. The full InChI is InChI=1S/C29H46FN/c1-7-8-10-27-11-9-12-28(17-16-27)21-24(4)26(6)29(19-20-31)18-14-23(3)22(2)13-15-25(5)30/h12-13,15-17,19,23-24,27H,6-11,14,18,20-21,31H2,1-5H3/b22-13+,25-15+,29-19-.
What are the key properties of (2Z,7E,9E)-3-[4-(5-butylcyclohepta-1,6-dien-1-yl)-3-methylbut-1-en-2-yl]-10-fluoro-6,7-dimethylundeca-2,7,9-trien-1-amine?
(2Z,7E,9E)-3-[4-(5-butylcyclohepta-1,6-dien-1-yl)-3-methylbut-1-en-2-yl]-10-fluoro-6,7-dimethylundeca-2,7,9-trien-1-amine has a molecular weight of 427.69 g/mol, XLogP of 8.77, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,7E,9E)-3-[4-(5-butylcyclohepta-1,6-dien-1-yl)-3-methylbut-1-en-2-yl]-10-fluoro-6,7-dimethylundeca-2,7,9-trien-1-amine is sourced from PubChem (CID 142017509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).