(3E,4Z,5Z,7E,9E)-4-[2-(3,3-difluorocyclobutyl)ethylidene]-8-ethenyl-9-ethyl-3-ethylidene-10-methyl-5-propan-2-yldodeca-1,5,7,9-tetraen-6-amine

C28H41F2N — CID 135294777

IUPAC(3E,4Z,5Z,7E,9E)-4-[2-(3,3-difluorocyclobutyl)ethylidene]-8-ethenyl-9-ethyl-3-ethylidene-10-methyl-5-propan-2-yldodeca-1,5,7,9-tetraen-6-amine
SMILESC=CC(=C\C)/C(=C/CC1CC(F)(F)C1)C(=C(N)/C=C(C=C)/C(CC)=C(\C)CC)/C(C)C
InChIInChI=1S/C28H41F2N/c1-9-20(8)24(13-5)23(12-4)16-26(31)27(19(6)7)25(22(10-2)11-3)15-14-21-17-28(29,30)18-21/h10-12,15-16,19,21H,2,4,9,13-14,17-18,31H2,1,3,5-8H3/b22-11+,23-16+,24-20+,25-15-,27-26-
InChIKeyUKBYEUNMNZNOIQ-PODLDGLGSA-N
MW429.64 g/mol
LogP8.60
Rot. Bonds11

About (3E,4Z,5Z,7E,9E)-4-[2-(3,3-difluorocyclobutyl)ethylidene]-8-ethenyl-9-ethyl-3-ethylidene-10-methyl-5-propan-2-yldodeca-1,5,7,9-tetraen-6-amine

(3E,4Z,5Z,7E,9E)-4-[2-(3,3-difluorocyclobutyl)ethylidene]-8-ethenyl-9-ethyl-3-ethylidene-10-methyl-5-propan-2-yldodeca-1,5,7,9-tetraen-6-amine (PubChem CID 135294777) has the molecular formula C28H41F2N and a molecular weight of 429.64 g/mol. Its IUPAC name is (3E,4Z,5Z,7E,9E)-4-[2-(3,3-difluorocyclobutyl)ethylidene]-8-ethenyl-9-ethyl-3-ethylidene-10-methyl-5-propan-2-yldodeca-1,5,7,9-tetraen-6-amine.

Molecular Properties

Compound Name(3E,4Z,5Z,7E,9E)-4-[2-(3,3-difluorocyclobutyl)ethylidene]-8-ethenyl-9-ethyl-3-ethylidene-10-methyl-5-propan-2-yldodeca-1,5,7,9-tetraen-6-amine
PubChem CID135294777
Molecular FormulaC28H41F2N
Molecular Weight429.64 g/mol
Exact Mass429.32
IUPAC Name(3E,4Z,5Z,7E,9E)-4-[2-(3,3-difluorocyclobutyl)ethylidene]-8-ethenyl-9-ethyl-3-ethylidene-10-methyl-5-propan-2-yldodeca-1,5,7,9-tetraen-6-amine
SMILESC=CC(=C\C)/C(=C/CC1CC(F)(F)C1)C(=C(N)/C=C(C=C)/C(CC)=C(\C)CC)/C(C)C
InChIInChI=1S/C28H41F2N/c1-9-20(8)24(13-5)23(12-4)16-26(31)27(19(6)7)25(22(10-2)11-3)15-14-21-17-28(29,30)18-21/h10-12,15-16,19,21H,2,4,9,13-14,17-18,31H2,1,3,5-8H3/b22-11+,23-16+,24-20+,25-15-,27-26-
InChIKeyUKBYEUNMNZNOIQ-PODLDGLGSA-N
XLogP8.60
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.64
LogP ≤ 58.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,4Z,5Z,7E,9E)-4-[2-(3,3-difluorocyclobutyl)ethylidene]-8-ethenyl-9-ethyl-3-ethylidene-10-methyl-5-propan-2-yldodeca-1,5,7,9-tetraen-6-amine?
The IUPAC name of (3E,4Z,5Z,7E,9E)-4-[2-(3,3-difluorocyclobutyl)ethylidene]-8-ethenyl-9-ethyl-3-ethylidene-10-methyl-5-propan-2-yldodeca-1,5,7,9-tetraen-6-amine (CID 135294777) is (3E,4Z,5Z,7E,9E)-4-[2-(3,3-difluorocyclobutyl)ethylidene]-8-ethenyl-9-ethyl-3-ethylidene-10-methyl-5-propan-2-yldodeca-1,5,7,9-tetraen-6-amine.
What is the SMILES notation for (3E,4Z,5Z,7E,9E)-4-[2-(3,3-difluorocyclobutyl)ethylidene]-8-ethenyl-9-ethyl-3-ethylidene-10-methyl-5-propan-2-yldodeca-1,5,7,9-tetraen-6-amine?
The canonical SMILES for (3E,4Z,5Z,7E,9E)-4-[2-(3,3-difluorocyclobutyl)ethylidene]-8-ethenyl-9-ethyl-3-ethylidene-10-methyl-5-propan-2-yldodeca-1,5,7,9-tetraen-6-amine is C=CC(=C\C)/C(=C/CC1CC(F)(F)C1)C(=C(N)/C=C(C=C)/C(CC)=C(\C)CC)/C(C)C.
What is the InChIKey of (3E,4Z,5Z,7E,9E)-4-[2-(3,3-difluorocyclobutyl)ethylidene]-8-ethenyl-9-ethyl-3-ethylidene-10-methyl-5-propan-2-yldodeca-1,5,7,9-tetraen-6-amine?
The InChIKey is UKBYEUNMNZNOIQ-PODLDGLGSA-N. The full InChI is InChI=1S/C28H41F2N/c1-9-20(8)24(13-5)23(12-4)16-26(31)27(19(6)7)25(22(10-2)11-3)15-14-21-17-28(29,30)18-21/h10-12,15-16,19,21H,2,4,9,13-14,17-18,31H2,1,3,5-8H3/b22-11+,23-16+,24-20+,25-15-,27-26-.
What are the key properties of (3E,4Z,5Z,7E,9E)-4-[2-(3,3-difluorocyclobutyl)ethylidene]-8-ethenyl-9-ethyl-3-ethylidene-10-methyl-5-propan-2-yldodeca-1,5,7,9-tetraen-6-amine?
(3E,4Z,5Z,7E,9E)-4-[2-(3,3-difluorocyclobutyl)ethylidene]-8-ethenyl-9-ethyl-3-ethylidene-10-methyl-5-propan-2-yldodeca-1,5,7,9-tetraen-6-amine has a molecular weight of 429.64 g/mol, XLogP of 8.60, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4Z,5Z,7E,9E)-4-[2-(3,3-difluorocyclobutyl)ethylidene]-8-ethenyl-9-ethyl-3-ethylidene-10-methyl-5-propan-2-yldodeca-1,5,7,9-tetraen-6-amine is sourced from PubChem (CID 135294777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).