1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2Z,4E,6E,7Z)-4,6-di(ethylidene)-5-hydroxynona-2,7-dien-5-yl]piperidine-1-carboxylate

C22H29F6NO3 — CID 170151280

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2Z,4E,6E,7Z)-4,6-di(ethylidene)-5-hydroxynona-2,7-dien-5-yl]piperidine-1-carboxylate
SMILESC/C=C\C(=C/C)C(O)(C(/C=C\C)=C/C)C1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C22H29F6NO3/c1-5-9-15(7-3)20(31,16(8-4)10-6-2)17-11-13-29(14-12-17)19(30)32-18(21(23,24)25)22(26,27)28/h5-10,17-18,31H,11-14H2,1-4H3/b9-5-,10-6-,15-7+,16-8+
InChIKeySIOOUUVXDTXSCO-XMAQFEIXSA-N
MW469.47 g/mol
LogP6.10
Rot. Bonds6

About 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2Z,4E,6E,7Z)-4,6-di(ethylidene)-5-hydroxynona-2,7-dien-5-yl]piperidine-1-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2Z,4E,6E,7Z)-4,6-di(ethylidene)-5-hydroxynona-2,7-dien-5-yl]piperidine-1-carboxylate (PubChem CID 170151280) has the molecular formula C22H29F6NO3 and a molecular weight of 469.47 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2Z,4E,6E,7Z)-4,6-di(ethylidene)-5-hydroxynona-2,7-dien-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2Z,4E,6E,7Z)-4,6-di(ethylidene)-5-hydroxynona-2,7-dien-5-yl]piperidine-1-carboxylate
PubChem CID170151280
Molecular FormulaC22H29F6NO3
Molecular Weight469.47 g/mol
Exact Mass469.21
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2Z,4E,6E,7Z)-4,6-di(ethylidene)-5-hydroxynona-2,7-dien-5-yl]piperidine-1-carboxylate
SMILESC/C=C\C(=C/C)C(O)(C(/C=C\C)=C/C)C1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C22H29F6NO3/c1-5-9-15(7-3)20(31,16(8-4)10-6-2)17-11-13-29(14-12-17)19(30)32-18(21(23,24)25)22(26,27)28/h5-10,17-18,31H,11-14H2,1-4H3/b9-5-,10-6-,15-7+,16-8+
InChIKeySIOOUUVXDTXSCO-XMAQFEIXSA-N
XLogP6.10
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.47
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2Z,4E,6E,7Z)-4,6-di(ethylidene)-5-hydroxynona-2,7-dien-5-yl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2Z,4E,6E,7Z)-4,6-di(ethylidene)-5-hydroxynona-2,7-dien-5-yl]piperidine-1-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2Z,4E,6E,7Z)-4,6-di(ethylidene)-5-hydroxynona-2,7-dien-5-yl]piperidine-1-carboxylate (CID 170151280) is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2Z,4E,6E,7Z)-4,6-di(ethylidene)-5-hydroxynona-2,7-dien-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2Z,4E,6E,7Z)-4,6-di(ethylidene)-5-hydroxynona-2,7-dien-5-yl]piperidine-1-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2Z,4E,6E,7Z)-4,6-di(ethylidene)-5-hydroxynona-2,7-dien-5-yl]piperidine-1-carboxylate is C/C=C\C(=C/C)C(O)(C(/C=C\C)=C/C)C1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2Z,4E,6E,7Z)-4,6-di(ethylidene)-5-hydroxynona-2,7-dien-5-yl]piperidine-1-carboxylate?
The InChIKey is SIOOUUVXDTXSCO-XMAQFEIXSA-N. The full InChI is InChI=1S/C22H29F6NO3/c1-5-9-15(7-3)20(31,16(8-4)10-6-2)17-11-13-29(14-12-17)19(30)32-18(21(23,24)25)22(26,27)28/h5-10,17-18,31H,11-14H2,1-4H3/b9-5-,10-6-,15-7+,16-8+.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2Z,4E,6E,7Z)-4,6-di(ethylidene)-5-hydroxynona-2,7-dien-5-yl]piperidine-1-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2Z,4E,6E,7Z)-4,6-di(ethylidene)-5-hydroxynona-2,7-dien-5-yl]piperidine-1-carboxylate has a molecular weight of 469.47 g/mol, XLogP of 6.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2Z,4E,6E,7Z)-4,6-di(ethylidene)-5-hydroxynona-2,7-dien-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 170151280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).