4-hydroxybutyl N,N-bis[(9Z,12Z)-octadeca-9,12-dienyl]carbamate

C41H75NO3 — CID 118057450

IUPAC4-hydroxybutyl N,N-bis[(9Z,12Z)-octadeca-9,12-dienyl]carbamate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCN(CCCCCCCC/C=C\C/C=C\CCCCC)C(=O)OCCCCO
InChIInChI=1S/C41H75NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-42(41(44)45-40-36-35-39-43)38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,43H,3-10,15-16,21-40H2,1-2H3/b13-11-,14-12-,19-17-,20-18-
InChIKeyVTNIIQZSGYEZQZ-MAZCIEHSSA-N
MW630.06 g/mol
LogP12.82
Rot. Bonds34

About 4-hydroxybutyl N,N-bis[(9Z,12Z)-octadeca-9,12-dienyl]carbamate

4-hydroxybutyl N,N-bis[(9Z,12Z)-octadeca-9,12-dienyl]carbamate (PubChem CID 118057450) has the molecular formula C41H75NO3 and a molecular weight of 630.06 g/mol. Its IUPAC name is 4-hydroxybutyl N,N-bis[(9Z,12Z)-octadeca-9,12-dienyl]carbamate.

Molecular Properties

Compound Name4-hydroxybutyl N,N-bis[(9Z,12Z)-octadeca-9,12-dienyl]carbamate
PubChem CID118057450
Molecular FormulaC41H75NO3
Molecular Weight630.06 g/mol
Exact Mass629.57
IUPAC Name4-hydroxybutyl N,N-bis[(9Z,12Z)-octadeca-9,12-dienyl]carbamate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCN(CCCCCCCC/C=C\C/C=C\CCCCC)C(=O)OCCCCO
InChIInChI=1S/C41H75NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-42(41(44)45-40-36-35-39-43)38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,43H,3-10,15-16,21-40H2,1-2H3/b13-11-,14-12-,19-17-,20-18-
InChIKeyVTNIIQZSGYEZQZ-MAZCIEHSSA-N
XLogP12.82
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds34
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.06
LogP ≤ 512.82
H-Bond Donors ≤ 51
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

3-(dimethylamino)propyl N-(2-hexadec-9-enoxyethyl)-N-octadeca-9,12-dienylcarbamate
CID 123192613
3-(dimethylamino)propyl N,N-bis(octadec-9-enyl)carbamate
CID 123568767
octyl N,N-di(nonyl)carbamate
CID 168918776
octyl N,N-di(undecyl)carbamate
CID 168918683
15-hydroxypentadecyl (9Z,12Z)-octadeca-9,12-dienoate
CID 166097713
14-hydroxytetradecyl (9Z,12Z)-octadeca-9,12-dienoate
CID 170564253
29-hydroxynonacosyl (9Z,12Z)-octadeca-9,12-dienoate
CID 166098254
decyl octadeca-9,12-dienyl carbonate
CID 54461571
4-[(9Z,12Z)-octadeca-9,12-dienoxy]butan-1-ol
CID 138620632
octadeca-9,12-dienyl octadecyl carbonate
CID 54353662
2-[2-(dimethylamino)ethyl-methylamino]ethyl N-nonyl-N-[(Z)-octadec-9-enyl]carbamate
CID 153372699
(7Z,10Z)-hexadeca-7,10-dien-1-ol
CID 129115258

Frequently Asked Questions

What is the IUPAC name of 4-hydroxybutyl N,N-bis[(9Z,12Z)-octadeca-9,12-dienyl]carbamate?
The IUPAC name of 4-hydroxybutyl N,N-bis[(9Z,12Z)-octadeca-9,12-dienyl]carbamate (CID 118057450) is 4-hydroxybutyl N,N-bis[(9Z,12Z)-octadeca-9,12-dienyl]carbamate.
What is the SMILES notation for 4-hydroxybutyl N,N-bis[(9Z,12Z)-octadeca-9,12-dienyl]carbamate?
The canonical SMILES for 4-hydroxybutyl N,N-bis[(9Z,12Z)-octadeca-9,12-dienyl]carbamate is CCCCC/C=C\C/C=C\CCCCCCCCN(CCCCCCCC/C=C\C/C=C\CCCCC)C(=O)OCCCCO.
What is the InChIKey of 4-hydroxybutyl N,N-bis[(9Z,12Z)-octadeca-9,12-dienyl]carbamate?
The InChIKey is VTNIIQZSGYEZQZ-MAZCIEHSSA-N. The full InChI is InChI=1S/C41H75NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-42(41(44)45-40-36-35-39-43)38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,43H,3-10,15-16,21-40H2,1-2H3/b13-11-,14-12-,19-17-,20-18-.
What are the key properties of 4-hydroxybutyl N,N-bis[(9Z,12Z)-octadeca-9,12-dienyl]carbamate?
4-hydroxybutyl N,N-bis[(9Z,12Z)-octadeca-9,12-dienyl]carbamate has a molecular weight of 630.06 g/mol, XLogP of 12.82, 34 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxybutyl N,N-bis[(9Z,12Z)-octadeca-9,12-dienyl]carbamate is sourced from PubChem (CID 118057450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).