heptatriaconta-6,9,28,31-tetraen-19-yl N-(5-methylhexyl)carbamate

C45H83NO2 — CID 123444717

IUPACheptatriaconta-6,9,28,31-tetraen-19-yl N-(5-methylhexyl)carbamate
SMILESCCCCCC=CCC=CCCCCCCCCC(CCCCCCCCC=CCC=CCCCCC)OC(=O)NCCCCC(C)C
InChIInChI=1S/C45H83NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40-44(48-45(47)46-42-38-37-39-43(3)4)41-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,43-44H,5-12,17-18,23-42H2,1-4H3,(H,46,47)
InChIKeyNTXVNZDLJPCVIA-UHFFFAOYSA-N
MW670.16 g/mol
LogP15.31
Rot. Bonds36

About heptatriaconta-6,9,28,31-tetraen-19-yl N-(5-methylhexyl)carbamate

heptatriaconta-6,9,28,31-tetraen-19-yl N-(5-methylhexyl)carbamate (PubChem CID 123444717) has the molecular formula C45H83NO2 and a molecular weight of 670.16 g/mol. Its IUPAC name is heptatriaconta-6,9,28,31-tetraen-19-yl N-(5-methylhexyl)carbamate.

Molecular Properties

Compound Nameheptatriaconta-6,9,28,31-tetraen-19-yl N-(5-methylhexyl)carbamate
PubChem CID123444717
Molecular FormulaC45H83NO2
Molecular Weight670.16 g/mol
Exact Mass669.64
IUPAC Nameheptatriaconta-6,9,28,31-tetraen-19-yl N-(5-methylhexyl)carbamate
SMILESCCCCCC=CCC=CCCCCCCCCC(CCCCCCCCC=CCC=CCCCCC)OC(=O)NCCCCC(C)C
InChIInChI=1S/C45H83NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40-44(48-45(47)46-42-38-37-39-43(3)4)41-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,43-44H,5-12,17-18,23-42H2,1-4H3,(H,46,47)
InChIKeyNTXVNZDLJPCVIA-UHFFFAOYSA-N
XLogP15.31
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds36
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.16
LogP ≤ 515.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

4-[[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxycarbonylamino]butanoic acid
CID 174259161
[(4Z,7Z,26Z,29Z)-1-hydroxytetratriaconta-4,7,26,29-tetraen-17-yl] N-[3-(dimethylamino)propyl]carbamate
CID 170026720
[(6E,9E,28E,31E)-heptatriaconta-6,9,28,31-tetraen-19-yl] 4-(methylamino)butanoate
CID 139503106
octadecanoyl (9Z,12Z)-32-methyltritriaconta-9,12-dienoate
CID 141045889
2-[(7Z,10Z)-hexadeca-7,10-dienyl]-3-(6-methylheptyl)butanedioic acid
CID 177312923
3-morpholin-4-ylpropyl 2,6-bis[[(6E,9E,28E,31E)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxycarbonylamino]hexanoate
CID 177270174
5-O-heptadecan-9-yl 1-O-[2-methyl-3-[[(9Z,12Z)-octadeca-9,12-dienyl]carbamoylamino]propyl] pentanedioate
CID 177257118
[(Z)-tetracont-9-en-18-yl] hydrogen carbonate
CID 88508610
2,2-dimethyl-N-[(Z)-11-(3-methylpentan-3-yloxy)heptadec-8-enyl]butanamide
CID 88957916
4-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxy-4-oxobutanoic acid
CID 176786113
(E)-2-methylheptadec-7-ene
CID 173124832
(E)-2-methylheptadec-8-ene
CID 20541049

Frequently Asked Questions

What is the IUPAC name of heptatriaconta-6,9,28,31-tetraen-19-yl N-(5-methylhexyl)carbamate?
The IUPAC name of heptatriaconta-6,9,28,31-tetraen-19-yl N-(5-methylhexyl)carbamate (CID 123444717) is heptatriaconta-6,9,28,31-tetraen-19-yl N-(5-methylhexyl)carbamate.
What is the SMILES notation for heptatriaconta-6,9,28,31-tetraen-19-yl N-(5-methylhexyl)carbamate?
The canonical SMILES for heptatriaconta-6,9,28,31-tetraen-19-yl N-(5-methylhexyl)carbamate is CCCCCC=CCC=CCCCCCCCCC(CCCCCCCCC=CCC=CCCCCC)OC(=O)NCCCCC(C)C.
What is the InChIKey of heptatriaconta-6,9,28,31-tetraen-19-yl N-(5-methylhexyl)carbamate?
The InChIKey is NTXVNZDLJPCVIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H83NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40-44(48-45(47)46-42-38-37-39-43(3)4)41-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,43-44H,5-12,17-18,23-42H2,1-4H3,(H,46,47).
What are the key properties of heptatriaconta-6,9,28,31-tetraen-19-yl N-(5-methylhexyl)carbamate?
heptatriaconta-6,9,28,31-tetraen-19-yl N-(5-methylhexyl)carbamate has a molecular weight of 670.16 g/mol, XLogP of 15.31, 36 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptatriaconta-6,9,28,31-tetraen-19-yl N-(5-methylhexyl)carbamate is sourced from PubChem (CID 123444717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).