ethane;4-[(E)-3-ethyl-5-[(Z)-prop-1-enyl]-4-propyloct-5-en-4-yl]-1-[3-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]oxypropyl]piperidine

C38H73NO — CID 142371722

IUPACethane;4-[(E)-3-ethyl-5-[(Z)-prop-1-enyl]-4-propyloct-5-en-4-yl]-1-[3-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]oxypropyl]piperidine
SMILESC=C/C(C)=C\C=C(/C)OCCCN1CCC(C(CCC)(C(/C=C\C)=C/CC)C(CC)CC)CC1.CC.CC.CC
InChIInChI=1S/C32H55NO.3C2H6/c1-9-16-30(17-10-2)32(22-11-3,29(13-5)14-6)31-20-24-33(25-21-31)23-15-26-34-28(8)19-18-27(7)12-4;3*1-2/h9,12,16-19,29,31H,4,10-11,13-15,20-26H2,1-3,5-8H3;3*1-2H3/b16-9-,27-18-,28-19+,30-17+;;;
InChIKeyOEGRDRBCCUYZRO-PSWYBXOZSA-N
MW560.01 g/mol
LogP12.35
Rot. Bonds16

About ethane;4-[(E)-3-ethyl-5-[(Z)-prop-1-enyl]-4-propyloct-5-en-4-yl]-1-[3-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]oxypropyl]piperidine

ethane;4-[(E)-3-ethyl-5-[(Z)-prop-1-enyl]-4-propyloct-5-en-4-yl]-1-[3-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]oxypropyl]piperidine (PubChem CID 142371722) has the molecular formula C38H73NO and a molecular weight of 560.01 g/mol. Its IUPAC name is ethane;4-[(E)-3-ethyl-5-[(Z)-prop-1-enyl]-4-propyloct-5-en-4-yl]-1-[3-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]oxypropyl]piperidine.

Molecular Properties

Compound Nameethane;4-[(E)-3-ethyl-5-[(Z)-prop-1-enyl]-4-propyloct-5-en-4-yl]-1-[3-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]oxypropyl]piperidine
PubChem CID142371722
Molecular FormulaC38H73NO
Molecular Weight560.01 g/mol
Exact Mass559.57
IUPAC Nameethane;4-[(E)-3-ethyl-5-[(Z)-prop-1-enyl]-4-propyloct-5-en-4-yl]-1-[3-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]oxypropyl]piperidine
SMILESC=C/C(C)=C\C=C(/C)OCCCN1CCC(C(CCC)(C(/C=C\C)=C/CC)C(CC)CC)CC1.CC.CC.CC
InChIInChI=1S/C32H55NO.3C2H6/c1-9-16-30(17-10-2)32(22-11-3,29(13-5)14-6)31-20-24-33(25-21-31)23-15-26-34-28(8)19-18-27(7)12-4;3*1-2/h9,12,16-19,29,31H,4,10-11,13-15,20-26H2,1-3,5-8H3;3*1-2H3/b16-9-,27-18-,28-19+,30-17+;;;
InChIKeyOEGRDRBCCUYZRO-PSWYBXOZSA-N
XLogP12.35
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.01
LogP ≤ 512.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;4-[(E)-3-ethyl-5-[(Z)-prop-1-enyl]-4-propyloct-5-en-4-yl]-1-[3-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]oxypropyl]piperidine?
The IUPAC name of ethane;4-[(E)-3-ethyl-5-[(Z)-prop-1-enyl]-4-propyloct-5-en-4-yl]-1-[3-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]oxypropyl]piperidine (CID 142371722) is ethane;4-[(E)-3-ethyl-5-[(Z)-prop-1-enyl]-4-propyloct-5-en-4-yl]-1-[3-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]oxypropyl]piperidine.
What is the SMILES notation for ethane;4-[(E)-3-ethyl-5-[(Z)-prop-1-enyl]-4-propyloct-5-en-4-yl]-1-[3-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]oxypropyl]piperidine?
The canonical SMILES for ethane;4-[(E)-3-ethyl-5-[(Z)-prop-1-enyl]-4-propyloct-5-en-4-yl]-1-[3-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]oxypropyl]piperidine is C=C/C(C)=C\C=C(/C)OCCCN1CCC(C(CCC)(C(/C=C\C)=C/CC)C(CC)CC)CC1.CC.CC.CC.
What is the InChIKey of ethane;4-[(E)-3-ethyl-5-[(Z)-prop-1-enyl]-4-propyloct-5-en-4-yl]-1-[3-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]oxypropyl]piperidine?
The InChIKey is OEGRDRBCCUYZRO-PSWYBXOZSA-N. The full InChI is InChI=1S/C32H55NO.3C2H6/c1-9-16-30(17-10-2)32(22-11-3,29(13-5)14-6)31-20-24-33(25-21-31)23-15-26-34-28(8)19-18-27(7)12-4;3*1-2/h9,12,16-19,29,31H,4,10-11,13-15,20-26H2,1-3,5-8H3;3*1-2H3/b16-9-,27-18-,28-19+,30-17+;;;.
What are the key properties of ethane;4-[(E)-3-ethyl-5-[(Z)-prop-1-enyl]-4-propyloct-5-en-4-yl]-1-[3-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]oxypropyl]piperidine?
ethane;4-[(E)-3-ethyl-5-[(Z)-prop-1-enyl]-4-propyloct-5-en-4-yl]-1-[3-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]oxypropyl]piperidine has a molecular weight of 560.01 g/mol, XLogP of 12.35, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[(E)-3-ethyl-5-[(Z)-prop-1-enyl]-4-propyloct-5-en-4-yl]-1-[3-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]oxypropyl]piperidine is sourced from PubChem (CID 142371722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).