(Z)-3-[5-[(2Z,4Z,6E)-2-hydroxynona-2,4,6-trien-3-yl]-2-methyl-2H-pyridin-1-yl]pent-3-en-2-one

C20H27NO2 — CID 139453694

IUPAC(Z)-3-[5-[(2Z,4Z,6E)-2-hydroxynona-2,4,6-trien-3-yl]-2-methyl-2H-pyridin-1-yl]pent-3-en-2-one
SMILESC/C=C(/C(C)=O)N1C=C(C(/C=C\C=C\CC)=C(/C)O)C=CC1C
InChIInChI=1S/C20H27NO2/c1-6-8-9-10-11-19(16(4)22)18-13-12-15(3)21(14-18)20(7-2)17(5)23/h7-15,22H,6H2,1-5H3/b9-8+,11-10-,19-16-,20-7-
InChIKeyFVDYMKONHNBINF-CRSGMVFYSA-N
MW313.44 g/mol
LogP4.98
Rot. Bonds6

About (Z)-3-[5-[(2Z,4Z,6E)-2-hydroxynona-2,4,6-trien-3-yl]-2-methyl-2H-pyridin-1-yl]pent-3-en-2-one

(Z)-3-[5-[(2Z,4Z,6E)-2-hydroxynona-2,4,6-trien-3-yl]-2-methyl-2H-pyridin-1-yl]pent-3-en-2-one (PubChem CID 139453694) has the molecular formula C20H27NO2 and a molecular weight of 313.44 g/mol. Its IUPAC name is (Z)-3-[5-[(2Z,4Z,6E)-2-hydroxynona-2,4,6-trien-3-yl]-2-methyl-2H-pyridin-1-yl]pent-3-en-2-one.

Molecular Properties

Compound Name(Z)-3-[5-[(2Z,4Z,6E)-2-hydroxynona-2,4,6-trien-3-yl]-2-methyl-2H-pyridin-1-yl]pent-3-en-2-one
PubChem CID139453694
Molecular FormulaC20H27NO2
Molecular Weight313.44 g/mol
Exact Mass313.20
IUPAC Name(Z)-3-[5-[(2Z,4Z,6E)-2-hydroxynona-2,4,6-trien-3-yl]-2-methyl-2H-pyridin-1-yl]pent-3-en-2-one
SMILESC/C=C(/C(C)=O)N1C=C(C(/C=C\C=C\CC)=C(/C)O)C=CC1C
InChIInChI=1S/C20H27NO2/c1-6-8-9-10-11-19(16(4)22)18-13-12-15(3)21(14-18)20(7-2)17(5)23/h7-15,22H,6H2,1-5H3/b9-8+,11-10-,19-16-,20-7-
InChIKeyFVDYMKONHNBINF-CRSGMVFYSA-N
XLogP4.98
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[5-[(2Z,4Z,6E)-2-hydroxynona-2,4,6-trien-3-yl]-2-methyl-2H-pyridin-1-yl]pent-3-en-2-one?
The IUPAC name of (Z)-3-[5-[(2Z,4Z,6E)-2-hydroxynona-2,4,6-trien-3-yl]-2-methyl-2H-pyridin-1-yl]pent-3-en-2-one (CID 139453694) is (Z)-3-[5-[(2Z,4Z,6E)-2-hydroxynona-2,4,6-trien-3-yl]-2-methyl-2H-pyridin-1-yl]pent-3-en-2-one.
What is the SMILES notation for (Z)-3-[5-[(2Z,4Z,6E)-2-hydroxynona-2,4,6-trien-3-yl]-2-methyl-2H-pyridin-1-yl]pent-3-en-2-one?
The canonical SMILES for (Z)-3-[5-[(2Z,4Z,6E)-2-hydroxynona-2,4,6-trien-3-yl]-2-methyl-2H-pyridin-1-yl]pent-3-en-2-one is C/C=C(/C(C)=O)N1C=C(C(/C=C\C=C\CC)=C(/C)O)C=CC1C.
What is the InChIKey of (Z)-3-[5-[(2Z,4Z,6E)-2-hydroxynona-2,4,6-trien-3-yl]-2-methyl-2H-pyridin-1-yl]pent-3-en-2-one?
The InChIKey is FVDYMKONHNBINF-CRSGMVFYSA-N. The full InChI is InChI=1S/C20H27NO2/c1-6-8-9-10-11-19(16(4)22)18-13-12-15(3)21(14-18)20(7-2)17(5)23/h7-15,22H,6H2,1-5H3/b9-8+,11-10-,19-16-,20-7-.
What are the key properties of (Z)-3-[5-[(2Z,4Z,6E)-2-hydroxynona-2,4,6-trien-3-yl]-2-methyl-2H-pyridin-1-yl]pent-3-en-2-one?
(Z)-3-[5-[(2Z,4Z,6E)-2-hydroxynona-2,4,6-trien-3-yl]-2-methyl-2H-pyridin-1-yl]pent-3-en-2-one has a molecular weight of 313.44 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[5-[(2Z,4Z,6E)-2-hydroxynona-2,4,6-trien-3-yl]-2-methyl-2H-pyridin-1-yl]pent-3-en-2-one is sourced from PubChem (CID 139453694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).