(2S,3E,5E,7Z)-1,1,1-trifluoro-2,3-dimethyl-6-[1-(pentan-2-ylamino)ethenyl]nona-3,5,7-trien-2-ol

C18H28F3NO — CID 143379479

IUPAC(2S,3E,5E,7Z)-1,1,1-trifluoro-2,3-dimethyl-6-[1-(pentan-2-ylamino)ethenyl]nona-3,5,7-trien-2-ol
SMILESC=C(NC(C)CCC)C(/C=C\C)=C/C=C(\C)[C@](C)(O)C(F)(F)F
InChIInChI=1S/C18H28F3NO/c1-7-9-14(4)22-15(5)16(10-8-2)12-11-13(3)17(6,23)18(19,20)21/h8,10-12,14,22-23H,5,7,9H2,1-4,6H3/b10-8-,13-11+,16-12+/t14?,17-/m0/s1
InChIKeyPRKORWKSORWVBV-ZMCQFEALSA-N
MW331.42 g/mol
LogP5.04
Rot. Bonds8

About (2S,3E,5E,7Z)-1,1,1-trifluoro-2,3-dimethyl-6-[1-(pentan-2-ylamino)ethenyl]nona-3,5,7-trien-2-ol

(2S,3E,5E,7Z)-1,1,1-trifluoro-2,3-dimethyl-6-[1-(pentan-2-ylamino)ethenyl]nona-3,5,7-trien-2-ol (PubChem CID 143379479) has the molecular formula C18H28F3NO and a molecular weight of 331.42 g/mol. Its IUPAC name is (2S,3E,5E,7Z)-1,1,1-trifluoro-2,3-dimethyl-6-[1-(pentan-2-ylamino)ethenyl]nona-3,5,7-trien-2-ol.

Molecular Properties

Compound Name(2S,3E,5E,7Z)-1,1,1-trifluoro-2,3-dimethyl-6-[1-(pentan-2-ylamino)ethenyl]nona-3,5,7-trien-2-ol
PubChem CID143379479
Molecular FormulaC18H28F3NO
Molecular Weight331.42 g/mol
Exact Mass331.21
IUPAC Name(2S,3E,5E,7Z)-1,1,1-trifluoro-2,3-dimethyl-6-[1-(pentan-2-ylamino)ethenyl]nona-3,5,7-trien-2-ol
SMILESC=C(NC(C)CCC)C(/C=C\C)=C/C=C(\C)[C@](C)(O)C(F)(F)F
InChIInChI=1S/C18H28F3NO/c1-7-9-14(4)22-15(5)16(10-8-2)12-11-13(3)17(6,23)18(19,20)21/h8,10-12,14,22-23H,5,7,9H2,1-4,6H3/b10-8-,13-11+,16-12+/t14?,17-/m0/s1
InChIKeyPRKORWKSORWVBV-ZMCQFEALSA-N
XLogP5.04
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.42
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3E,5E,7Z)-1,1,1-trifluoro-2,3-dimethyl-6-[1-(pentan-2-ylamino)ethenyl]nona-3,5,7-trien-2-ol?
The IUPAC name of (2S,3E,5E,7Z)-1,1,1-trifluoro-2,3-dimethyl-6-[1-(pentan-2-ylamino)ethenyl]nona-3,5,7-trien-2-ol (CID 143379479) is (2S,3E,5E,7Z)-1,1,1-trifluoro-2,3-dimethyl-6-[1-(pentan-2-ylamino)ethenyl]nona-3,5,7-trien-2-ol.
What is the SMILES notation for (2S,3E,5E,7Z)-1,1,1-trifluoro-2,3-dimethyl-6-[1-(pentan-2-ylamino)ethenyl]nona-3,5,7-trien-2-ol?
The canonical SMILES for (2S,3E,5E,7Z)-1,1,1-trifluoro-2,3-dimethyl-6-[1-(pentan-2-ylamino)ethenyl]nona-3,5,7-trien-2-ol is C=C(NC(C)CCC)C(/C=C\C)=C/C=C(\C)[C@](C)(O)C(F)(F)F.
What is the InChIKey of (2S,3E,5E,7Z)-1,1,1-trifluoro-2,3-dimethyl-6-[1-(pentan-2-ylamino)ethenyl]nona-3,5,7-trien-2-ol?
The InChIKey is PRKORWKSORWVBV-ZMCQFEALSA-N. The full InChI is InChI=1S/C18H28F3NO/c1-7-9-14(4)22-15(5)16(10-8-2)12-11-13(3)17(6,23)18(19,20)21/h8,10-12,14,22-23H,5,7,9H2,1-4,6H3/b10-8-,13-11+,16-12+/t14?,17-/m0/s1.
What are the key properties of (2S,3E,5E,7Z)-1,1,1-trifluoro-2,3-dimethyl-6-[1-(pentan-2-ylamino)ethenyl]nona-3,5,7-trien-2-ol?
(2S,3E,5E,7Z)-1,1,1-trifluoro-2,3-dimethyl-6-[1-(pentan-2-ylamino)ethenyl]nona-3,5,7-trien-2-ol has a molecular weight of 331.42 g/mol, XLogP of 5.04, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3E,5E,7Z)-1,1,1-trifluoro-2,3-dimethyl-6-[1-(pentan-2-ylamino)ethenyl]nona-3,5,7-trien-2-ol is sourced from PubChem (CID 143379479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).