heptatriaconta-6,9,28-trien-19-yl 3-(dimethylamino)cyclohexane-1-carboxylate

C46H85NO2 — CID 77481364

IUPACheptatriaconta-6,9,28-trien-19-yl 3-(dimethylamino)cyclohexane-1-carboxylate
SMILESCCCCCC=CCC=CCCCCCCCCC(CCCCCCCCC=CCCCCCCCC)OC(=O)C1CCCC(N(C)C)C1
InChIInChI=1S/C46H85NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40-45(49-46(48)43-38-37-39-44(42-43)47(3)4)41-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13,15,19-22,43-45H,5-12,14,16-18,23-42H2,1-4H3
InChIKeyUYUYPCLMKLWYPR-UHFFFAOYSA-N
MW684.19 g/mol
LogP14.65
Rot. Bonds34

About heptatriaconta-6,9,28-trien-19-yl 3-(dimethylamino)cyclohexane-1-carboxylate

heptatriaconta-6,9,28-trien-19-yl 3-(dimethylamino)cyclohexane-1-carboxylate (PubChem CID 77481364) has the molecular formula C46H85NO2 and a molecular weight of 684.19 g/mol. Its IUPAC name is heptatriaconta-6,9,28-trien-19-yl 3-(dimethylamino)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameheptatriaconta-6,9,28-trien-19-yl 3-(dimethylamino)cyclohexane-1-carboxylate
PubChem CID77481364
Molecular FormulaC46H85NO2
Molecular Weight684.19 g/mol
Exact Mass683.66
IUPAC Nameheptatriaconta-6,9,28-trien-19-yl 3-(dimethylamino)cyclohexane-1-carboxylate
SMILESCCCCCC=CCC=CCCCCCCCCC(CCCCCCCCC=CCCCCCCCC)OC(=O)C1CCCC(N(C)C)C1
InChIInChI=1S/C46H85NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40-45(49-46(48)43-38-37-39-44(42-43)47(3)4)41-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13,15,19-22,43-45H,5-12,14,16-18,23-42H2,1-4H3
InChIKeyUYUYPCLMKLWYPR-UHFFFAOYSA-N
XLogP14.65
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds34
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.19
LogP ≤ 514.65
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

heptatriaconta-3,6,9,28,31-pentaen-19-yl 4-(dimethylamino)cyclohexane-1-carboxylate
CID 77481367
(12Z,15Z)-1-[3-(dimethylamino)cyclohexyl]-3-[(Z)-octadec-9-enyl]henicosa-12,15-dien-1-one
CID 58559635
[(5Z,8Z,27Z,30Z)-hexatriaconta-5,8,27,30-tetraen-18-yl] 2-(dimethylamino)cyclohexane-1-carboxylate
CID 134388249
[(6Z,9Z,28Z)-heptatriaconta-6,9,28-trien-19-yl] 1-methylpiperidine-4-carboxylate
CID 58069677
3-heptadecan-8-yloxycarbonylcyclohexane-1-carboxylic acid
CID 141262281
3-octadecan-5-yloxycarbonylcyclohexane-1-carboxylic acid
CID 141262619
3-pentadecan-5-yloxycarbonylcyclohexane-1-carboxylic acid
CID 141262541
3-(17-methyloctadecan-9-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262646
3-(2-methylhenicosan-11-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262953
[(4Z,23Z,26Z,29Z)-dotriaconta-1,4,23,26,29-pentaen-14-yl] 2-(dimethylamino)cyclohexane-1-carboxylate
CID 139380967
[(6Z,9Z,26Z,29Z)-pentatriaconta-6,9,26,29-tetraen-18-yl] 4-(dimethylamino)butanoate
CID 166138288
3-(2-methylhexadecan-4-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262887

Frequently Asked Questions

What is the IUPAC name of heptatriaconta-6,9,28-trien-19-yl 3-(dimethylamino)cyclohexane-1-carboxylate?
The IUPAC name of heptatriaconta-6,9,28-trien-19-yl 3-(dimethylamino)cyclohexane-1-carboxylate (CID 77481364) is heptatriaconta-6,9,28-trien-19-yl 3-(dimethylamino)cyclohexane-1-carboxylate.
What is the SMILES notation for heptatriaconta-6,9,28-trien-19-yl 3-(dimethylamino)cyclohexane-1-carboxylate?
The canonical SMILES for heptatriaconta-6,9,28-trien-19-yl 3-(dimethylamino)cyclohexane-1-carboxylate is CCCCCC=CCC=CCCCCCCCCC(CCCCCCCCC=CCCCCCCCC)OC(=O)C1CCCC(N(C)C)C1.
What is the InChIKey of heptatriaconta-6,9,28-trien-19-yl 3-(dimethylamino)cyclohexane-1-carboxylate?
The InChIKey is UYUYPCLMKLWYPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H85NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40-45(49-46(48)43-38-37-39-44(42-43)47(3)4)41-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13,15,19-22,43-45H,5-12,14,16-18,23-42H2,1-4H3.
What are the key properties of heptatriaconta-6,9,28-trien-19-yl 3-(dimethylamino)cyclohexane-1-carboxylate?
heptatriaconta-6,9,28-trien-19-yl 3-(dimethylamino)cyclohexane-1-carboxylate has a molecular weight of 684.19 g/mol, XLogP of 14.65, 34 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptatriaconta-6,9,28-trien-19-yl 3-(dimethylamino)cyclohexane-1-carboxylate is sourced from PubChem (CID 77481364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).