ethyl N-[1,3-bis[(Z)-octadec-9-enoxy]propan-2-yl]carbamate

C42H81NO4 — CID 142645267

IUPACethyl N-[1,3-bis[(Z)-octadec-9-enoxy]propan-2-yl]carbamate
SMILESCCCCCCCC/C=C\CCCCCCCCOCC(COCCCCCCCC/C=C\CCCCCCCC)NC(=O)OCC
InChIInChI=1S/C42H81NO4/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-45-39-41(43-42(44)47-6-3)40-46-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h19-22,41H,4-18,23-40H2,1-3H3,(H,43,44)/b21-19-,22-20-
InChIKeyNPXHRCQBFZOHBJ-WRBBJXAJSA-N
MW664.11 g/mol
LogP13.21
Rot. Bonds38

About ethyl N-[1,3-bis[(Z)-octadec-9-enoxy]propan-2-yl]carbamate

ethyl N-[1,3-bis[(Z)-octadec-9-enoxy]propan-2-yl]carbamate (PubChem CID 142645267) has the molecular formula C42H81NO4 and a molecular weight of 664.11 g/mol. Its IUPAC name is ethyl N-[1,3-bis[(Z)-octadec-9-enoxy]propan-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[1,3-bis[(Z)-octadec-9-enoxy]propan-2-yl]carbamate
PubChem CID142645267
Molecular FormulaC42H81NO4
Molecular Weight664.11 g/mol
Exact Mass663.62
IUPAC Nameethyl N-[1,3-bis[(Z)-octadec-9-enoxy]propan-2-yl]carbamate
SMILESCCCCCCCC/C=C\CCCCCCCCOCC(COCCCCCCCC/C=C\CCCCCCCC)NC(=O)OCC
InChIInChI=1S/C42H81NO4/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-45-39-41(43-42(44)47-6-3)40-46-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h19-22,41H,4-18,23-40H2,1-3H3,(H,43,44)/b21-19-,22-20-
InChIKeyNPXHRCQBFZOHBJ-WRBBJXAJSA-N
XLogP13.21
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds38
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.11
LogP ≤ 513.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1-[(Z)-octadec-9-enoxy]-3-octoxypropan-2-amine
CID 154403709
[(2S)-2-hydroxy-3-[(Z)-octadec-9-enoxy]propyl] acetate
CID 100993554
ethyl 16-[2-(dimethylamino)-3-nonoxypropoxy]hexadec-7-enoate
CID 168947716
(2-acetyloxy-3-tetracos-17-enoxypropyl) acetate
CID 162800520
hexadecyl 3-hydroxy-2-(octadec-9-enoxycarbonylamino)propanoate
CID 54498466
octadec-9-enyl N-methylcarbamate
CID 123820501
(Z)-1-ethoxynonadec-9-ene
CID 87517612
(Z)-1-ethoxypentadec-7-ene
CID 87516958
15-ethoxypentadec-7-ene
CID 91170991
1-undec-4-enoxyundec-4-ene
CID 91358832
ethyl (Z)-3-carbamoyl-2-[(Z)-hexadec-7-enyl]nonadec-10-enoate
CID 163211711
[(2R)-1-[(Z)-icos-11-enoyl]oxy-3-octadecoxypropan-2-yl] docosanoate
CID 131761161

Frequently Asked Questions

What is the IUPAC name of ethyl N-[1,3-bis[(Z)-octadec-9-enoxy]propan-2-yl]carbamate?
The IUPAC name of ethyl N-[1,3-bis[(Z)-octadec-9-enoxy]propan-2-yl]carbamate (CID 142645267) is ethyl N-[1,3-bis[(Z)-octadec-9-enoxy]propan-2-yl]carbamate.
What is the SMILES notation for ethyl N-[1,3-bis[(Z)-octadec-9-enoxy]propan-2-yl]carbamate?
The canonical SMILES for ethyl N-[1,3-bis[(Z)-octadec-9-enoxy]propan-2-yl]carbamate is CCCCCCCC/C=C\CCCCCCCCOCC(COCCCCCCCC/C=C\CCCCCCCC)NC(=O)OCC.
What is the InChIKey of ethyl N-[1,3-bis[(Z)-octadec-9-enoxy]propan-2-yl]carbamate?
The InChIKey is NPXHRCQBFZOHBJ-WRBBJXAJSA-N. The full InChI is InChI=1S/C42H81NO4/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-45-39-41(43-42(44)47-6-3)40-46-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h19-22,41H,4-18,23-40H2,1-3H3,(H,43,44)/b21-19-,22-20-.
What are the key properties of ethyl N-[1,3-bis[(Z)-octadec-9-enoxy]propan-2-yl]carbamate?
ethyl N-[1,3-bis[(Z)-octadec-9-enoxy]propan-2-yl]carbamate has a molecular weight of 664.11 g/mol, XLogP of 13.21, 38 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1,3-bis[(Z)-octadec-9-enoxy]propan-2-yl]carbamate is sourced from PubChem (CID 142645267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).