[(4Z,23Z,26Z,29Z)-dotriaconta-1,4,23,26,29-pentaen-14-yl] 2-(dimethylamino)cyclohexane-1-carboxylate

C41H71NO2 — CID 139380967

IUPAC[(4Z,23Z,26Z,29Z)-dotriaconta-1,4,23,26,29-pentaen-14-yl] 2-(dimethylamino)cyclohexane-1-carboxylate
SMILESC=CC/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\C/C=C\CC)OC(=O)C1CCCCC1N(C)C
InChIInChI=1S/C41H71NO2/c1-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-35-38(34-30-28-26-24-22-16-14-12-10-8-6-2)44-41(43)39-36-32-33-37-40(39)42(3)4/h6-7,9-10,12-13,15,18-19,38-40H,2,5,8,11,14,16-17,20-37H2,1,3-4H3/b9-7-,12-10-,15-13-,19-18-
InChIKeyCEDIRAAURJELTC-JTGVTNMASA-N
MW610.02 g/mol
LogP12.25
Rot. Bonds28

About [(4Z,23Z,26Z,29Z)-dotriaconta-1,4,23,26,29-pentaen-14-yl] 2-(dimethylamino)cyclohexane-1-carboxylate

[(4Z,23Z,26Z,29Z)-dotriaconta-1,4,23,26,29-pentaen-14-yl] 2-(dimethylamino)cyclohexane-1-carboxylate (PubChem CID 139380967) has the molecular formula C41H71NO2 and a molecular weight of 610.02 g/mol. Its IUPAC name is [(4Z,23Z,26Z,29Z)-dotriaconta-1,4,23,26,29-pentaen-14-yl] 2-(dimethylamino)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[(4Z,23Z,26Z,29Z)-dotriaconta-1,4,23,26,29-pentaen-14-yl] 2-(dimethylamino)cyclohexane-1-carboxylate
PubChem CID139380967
Molecular FormulaC41H71NO2
Molecular Weight610.02 g/mol
Exact Mass609.55
IUPAC Name[(4Z,23Z,26Z,29Z)-dotriaconta-1,4,23,26,29-pentaen-14-yl] 2-(dimethylamino)cyclohexane-1-carboxylate
SMILESC=CC/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\C/C=C\CC)OC(=O)C1CCCCC1N(C)C
InChIInChI=1S/C41H71NO2/c1-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-35-38(34-30-28-26-24-22-16-14-12-10-8-6-2)44-41(43)39-36-32-33-37-40(39)42(3)4/h6-7,9-10,12-13,15,18-19,38-40H,2,5,8,11,14,16-17,20-37H2,1,3-4H3/b9-7-,12-10-,15-13-,19-18-
InChIKeyCEDIRAAURJELTC-JTGVTNMASA-N
XLogP12.25
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds28
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.02
LogP ≤ 512.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(5Z,8Z,27Z,30Z)-hexatriaconta-5,8,27,30-tetraen-18-yl] 2-(dimethylamino)cyclohexane-1-carboxylate
CID 134388249
heptatriaconta-3,6,9,28,31-pentaen-19-yl 4-(dimethylamino)cyclohexane-1-carboxylate
CID 77481367
heptatriaconta-6,9,28-trien-19-yl 3-(dimethylamino)cyclohexane-1-carboxylate
CID 77481364
[(6Z,9Z,28Z)-heptatriaconta-6,9,28-trien-19-yl] 1-methylpiperidine-4-carboxylate
CID 58069677
(14Z,17Z,20Z,23Z)-9-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxyhexacosa-14,17,20,23-tetraenoic acid
CID 138176558
[(3Z,9Z,28Z,34Z)-heptatriaconta-3,9,28,34-tetraen-19-yl] 4-(dimethylamino)butanoate
CID 163386029
(12Z,15Z,18Z,21Z)-9-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxytetracosa-12,15,18,21-tetraenoic acid
CID 138283618
(12Z,15Z,18Z,21Z)-9-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxytetracosa-12,15,18,21-tetraenoic acid
CID 138152480
(14Z,17Z,20Z,23Z)-9-[(Z)-tridec-9-enoyl]oxyhexacosa-14,17,20,23-tetraenoic acid
CID 138251229
2-undecan-5-yloxycarbonylcyclohexane-1-carboxylic acid
CID 69471827
(14Z,17Z,20Z,23Z)-9-heptacosanoyloxyhexacosa-14,17,20,23-tetraenoic acid
CID 138149436
9-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxydocosanoic acid
CID 138206250

Frequently Asked Questions

What is the IUPAC name of [(4Z,23Z,26Z,29Z)-dotriaconta-1,4,23,26,29-pentaen-14-yl] 2-(dimethylamino)cyclohexane-1-carboxylate?
The IUPAC name of [(4Z,23Z,26Z,29Z)-dotriaconta-1,4,23,26,29-pentaen-14-yl] 2-(dimethylamino)cyclohexane-1-carboxylate (CID 139380967) is [(4Z,23Z,26Z,29Z)-dotriaconta-1,4,23,26,29-pentaen-14-yl] 2-(dimethylamino)cyclohexane-1-carboxylate.
What is the SMILES notation for [(4Z,23Z,26Z,29Z)-dotriaconta-1,4,23,26,29-pentaen-14-yl] 2-(dimethylamino)cyclohexane-1-carboxylate?
The canonical SMILES for [(4Z,23Z,26Z,29Z)-dotriaconta-1,4,23,26,29-pentaen-14-yl] 2-(dimethylamino)cyclohexane-1-carboxylate is C=CC/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\C/C=C\CC)OC(=O)C1CCCCC1N(C)C.
What is the InChIKey of [(4Z,23Z,26Z,29Z)-dotriaconta-1,4,23,26,29-pentaen-14-yl] 2-(dimethylamino)cyclohexane-1-carboxylate?
The InChIKey is CEDIRAAURJELTC-JTGVTNMASA-N. The full InChI is InChI=1S/C41H71NO2/c1-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-35-38(34-30-28-26-24-22-16-14-12-10-8-6-2)44-41(43)39-36-32-33-37-40(39)42(3)4/h6-7,9-10,12-13,15,18-19,38-40H,2,5,8,11,14,16-17,20-37H2,1,3-4H3/b9-7-,12-10-,15-13-,19-18-.
What are the key properties of [(4Z,23Z,26Z,29Z)-dotriaconta-1,4,23,26,29-pentaen-14-yl] 2-(dimethylamino)cyclohexane-1-carboxylate?
[(4Z,23Z,26Z,29Z)-dotriaconta-1,4,23,26,29-pentaen-14-yl] 2-(dimethylamino)cyclohexane-1-carboxylate has a molecular weight of 610.02 g/mol, XLogP of 12.25, 28 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4Z,23Z,26Z,29Z)-dotriaconta-1,4,23,26,29-pentaen-14-yl] 2-(dimethylamino)cyclohexane-1-carboxylate is sourced from PubChem (CID 139380967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).