(9Z,30Z)-20-[(2-methylpropan-2-yl)oxycarbonylamino]-20-[[(Z)-octadec-9-enoyl]oxymethyl]nonatriaconta-9,30-dienedioic acid

C63H115NO8 — CID 174174979

IUPAC(9Z,30Z)-20-[(2-methylpropan-2-yl)oxycarbonylamino]-20-[[(Z)-octadec-9-enoyl]oxymethyl]nonatriaconta-9,30-dienedioic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC(CCCCCCCCC/C=C\CCCCCCCC(=O)O)(CCCCCCCCC/C=C\CCCCCCCC(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C63H115NO8/c1-5-6-7-8-9-10-11-12-17-24-29-34-39-44-49-54-60(69)71-57-63(64-61(70)72-62(2,3)4,55-50-45-40-35-30-25-20-15-13-18-22-27-32-37-42-47-52-58(65)66)56-51-46-41-36-31-26-21-16-14-19-23-28-33-38-43-48-53-59(67)68/h12-14,17-19H,5-11,15-16,20-57H2,1-4H3,(H,64,70)(H,65,66)(H,67,68)/b17-12-,18-13-,19-14-
InChIKeyQYKYEXRGKISWQF-QFFBRIPRSA-N
MW1014.61 g/mol
LogP19.60
Rot. Bonds54

About (9Z,30Z)-20-[(2-methylpropan-2-yl)oxycarbonylamino]-20-[[(Z)-octadec-9-enoyl]oxymethyl]nonatriaconta-9,30-dienedioic acid

(9Z,30Z)-20-[(2-methylpropan-2-yl)oxycarbonylamino]-20-[[(Z)-octadec-9-enoyl]oxymethyl]nonatriaconta-9,30-dienedioic acid (PubChem CID 174174979) has the molecular formula C63H115NO8 and a molecular weight of 1014.61 g/mol. Its IUPAC name is (9Z,30Z)-20-[(2-methylpropan-2-yl)oxycarbonylamino]-20-[[(Z)-octadec-9-enoyl]oxymethyl]nonatriaconta-9,30-dienedioic acid.

Molecular Properties

Compound Name(9Z,30Z)-20-[(2-methylpropan-2-yl)oxycarbonylamino]-20-[[(Z)-octadec-9-enoyl]oxymethyl]nonatriaconta-9,30-dienedioic acid
PubChem CID174174979
Molecular FormulaC63H115NO8
Molecular Weight1014.61 g/mol
Exact Mass1013.86
IUPAC Name(9Z,30Z)-20-[(2-methylpropan-2-yl)oxycarbonylamino]-20-[[(Z)-octadec-9-enoyl]oxymethyl]nonatriaconta-9,30-dienedioic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC(CCCCCCCCC/C=C\CCCCCCCC(=O)O)(CCCCCCCCC/C=C\CCCCCCCC(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C63H115NO8/c1-5-6-7-8-9-10-11-12-17-24-29-34-39-44-49-54-60(69)71-57-63(64-61(70)72-62(2,3)4,55-50-45-40-35-30-25-20-15-13-18-22-27-32-37-42-47-52-58(65)66)56-51-46-41-36-31-26-21-16-14-19-23-28-33-38-43-48-53-59(67)68/h12-14,17-19H,5-11,15-16,20-57H2,1-4H3,(H,64,70)(H,65,66)(H,67,68)/b17-12-,18-13-,19-14-
InChIKeyQYKYEXRGKISWQF-QFFBRIPRSA-N
XLogP19.60
TPSA139.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds54
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001014.61
LogP ≤ 519.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (9Z,30Z)-20-[(2-methylpropan-2-yl)oxycarbonylamino]-20-[[(Z)-octadec-9-enoyl]oxymethyl]nonatriaconta-9,30-dienedioic acid with MolForge

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Related Compounds

[2-(octadec-9-enoylamino)-3-octadec-9-enoyloxy-2-(octadec-9-enoyloxymethyl)propyl] octadec-9-enoate
CID 173442555
2-methyl-3-octadec-9-enoyloxy-2-(octadec-9-enoyloxymethyl)propanoic acid
CID 54198409
18-(2,2-dimethylpropoxy)-18-oxooctadec-9-enoic acid
CID 141349947
ethyl octadec-9-enoate;octadec-9-enoic acid
CID 173380169
ethyl (Z)-octadec-9-enoate;(Z)-octadec-9-enoic acid
CID 135354246
tert-butyl (Z)-triacont-21-enoate
CID 132563275
15-[(Z)-nonadec-10-enoyl]oxypentadecanoic acid
CID 171117672
27-octadec-9-enoyloxyheptacosanoic acid
CID 54307945
12-icos-13-enoyloxydodecanoic acid
CID 166098152
7-[(Z)-non-2-enoxy]-7-oxoheptanoic acid
CID 155235780
10-octadec-9-enoxy-10-oxodecanoic acid
CID 162351314
33-icos-13-enoyloxytritriacontanoic acid
CID 166098133

Frequently Asked Questions

What is the IUPAC name of (9Z,30Z)-20-[(2-methylpropan-2-yl)oxycarbonylamino]-20-[[(Z)-octadec-9-enoyl]oxymethyl]nonatriaconta-9,30-dienedioic acid?
The IUPAC name of (9Z,30Z)-20-[(2-methylpropan-2-yl)oxycarbonylamino]-20-[[(Z)-octadec-9-enoyl]oxymethyl]nonatriaconta-9,30-dienedioic acid (CID 174174979) is (9Z,30Z)-20-[(2-methylpropan-2-yl)oxycarbonylamino]-20-[[(Z)-octadec-9-enoyl]oxymethyl]nonatriaconta-9,30-dienedioic acid.
What is the SMILES notation for (9Z,30Z)-20-[(2-methylpropan-2-yl)oxycarbonylamino]-20-[[(Z)-octadec-9-enoyl]oxymethyl]nonatriaconta-9,30-dienedioic acid?
The canonical SMILES for (9Z,30Z)-20-[(2-methylpropan-2-yl)oxycarbonylamino]-20-[[(Z)-octadec-9-enoyl]oxymethyl]nonatriaconta-9,30-dienedioic acid is CCCCCCCC/C=C\CCCCCCCC(=O)OCC(CCCCCCCCC/C=C\CCCCCCCC(=O)O)(CCCCCCCCC/C=C\CCCCCCCC(=O)O)NC(=O)OC(C)(C)C.
What is the InChIKey of (9Z,30Z)-20-[(2-methylpropan-2-yl)oxycarbonylamino]-20-[[(Z)-octadec-9-enoyl]oxymethyl]nonatriaconta-9,30-dienedioic acid?
The InChIKey is QYKYEXRGKISWQF-QFFBRIPRSA-N. The full InChI is InChI=1S/C63H115NO8/c1-5-6-7-8-9-10-11-12-17-24-29-34-39-44-49-54-60(69)71-57-63(64-61(70)72-62(2,3)4,55-50-45-40-35-30-25-20-15-13-18-22-27-32-37-42-47-52-58(65)66)56-51-46-41-36-31-26-21-16-14-19-23-28-33-38-43-48-53-59(67)68/h12-14,17-19H,5-11,15-16,20-57H2,1-4H3,(H,64,70)(H,65,66)(H,67,68)/b17-12-,18-13-,19-14-.
What are the key properties of (9Z,30Z)-20-[(2-methylpropan-2-yl)oxycarbonylamino]-20-[[(Z)-octadec-9-enoyl]oxymethyl]nonatriaconta-9,30-dienedioic acid?
(9Z,30Z)-20-[(2-methylpropan-2-yl)oxycarbonylamino]-20-[[(Z)-octadec-9-enoyl]oxymethyl]nonatriaconta-9,30-dienedioic acid has a molecular weight of 1014.61 g/mol, XLogP of 19.60, 54 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,30Z)-20-[(2-methylpropan-2-yl)oxycarbonylamino]-20-[[(Z)-octadec-9-enoyl]oxymethyl]nonatriaconta-9,30-dienedioic acid is sourced from PubChem (CID 174174979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).