3-methyl-2,4-bis[(Z)-octadec-9-enyl]pentanediamide

C42H80N2O2 — CID 141159547

IUPAC3-methyl-2,4-bis[(Z)-octadec-9-enyl]pentanediamide
SMILESCCCCCCCC/C=C\CCCCCCCCC(C(N)=O)C(C)C(CCCCCCCC/C=C\CCCCCCCC)C(N)=O
InChIInChI=1S/C42H80N2O2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39(41(43)45)38(3)40(42(44)46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,38-40H,4-17,22-37H2,1-3H3,(H2,43,45)(H2,44,46)/b20-18-,21-19-
InChIKeyDVNPNSDOEIHOOV-AUYXYSRISA-N
MW645.11 g/mol
LogP12.68
Rot. Bonds36

About 3-methyl-2,4-bis[(Z)-octadec-9-enyl]pentanediamide

3-methyl-2,4-bis[(Z)-octadec-9-enyl]pentanediamide (PubChem CID 141159547) has the molecular formula C42H80N2O2 and a molecular weight of 645.11 g/mol. Its IUPAC name is 3-methyl-2,4-bis[(Z)-octadec-9-enyl]pentanediamide.

Molecular Properties

Compound Name3-methyl-2,4-bis[(Z)-octadec-9-enyl]pentanediamide
PubChem CID141159547
Molecular FormulaC42H80N2O2
Molecular Weight645.11 g/mol
Exact Mass644.62
IUPAC Name3-methyl-2,4-bis[(Z)-octadec-9-enyl]pentanediamide
SMILESCCCCCCCC/C=C\CCCCCCCCC(C(N)=O)C(C)C(CCCCCCCC/C=C\CCCCCCCC)C(N)=O
InChIInChI=1S/C42H80N2O2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39(41(43)45)38(3)40(42(44)46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,38-40H,4-17,22-37H2,1-3H3,(H2,43,45)(H2,44,46)/b20-18-,21-19-
InChIKeyDVNPNSDOEIHOOV-AUYXYSRISA-N
XLogP12.68
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds36
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.11
LogP ≤ 512.68
H-Bond Donors ≤ 52
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

(Z)-2-icosan-2-yldocos-13-enamide
CID 175222534
2-(1-hydroxypropan-2-yl)octadec-9-enamide
CID 173264917
ethyl (Z)-3-carbamoyl-2-[(Z)-hexadec-7-enyl]nonadec-10-enoate
CID 163211711
(E)-2-methyloctadec-9-enamide
CID 19371032
2-heptan-3-yloctadec-9-enamide
CID 173151997
2-(1-hydroxybutan-2-yl)octadec-9-enamide
CID 173264818
(Z)-N-(3-carbamoyltridecan-2-yl)octadec-9-enamide
CID 175075268
2-hexadecylicos-11-enamide
CID 173011844
2-methylicosa-11,14-dienamide
CID 175746328
(Z)-2-aminooctadec-9-enamide
CID 56663673
2-ethyldocos-13-enamide
CID 173006662
(E)-2-propan-2-yloctadec-9-enoic acid
CID 21159543

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2,4-bis[(Z)-octadec-9-enyl]pentanediamide?
The IUPAC name of 3-methyl-2,4-bis[(Z)-octadec-9-enyl]pentanediamide (CID 141159547) is 3-methyl-2,4-bis[(Z)-octadec-9-enyl]pentanediamide.
What is the SMILES notation for 3-methyl-2,4-bis[(Z)-octadec-9-enyl]pentanediamide?
The canonical SMILES for 3-methyl-2,4-bis[(Z)-octadec-9-enyl]pentanediamide is CCCCCCCC/C=C\CCCCCCCCC(C(N)=O)C(C)C(CCCCCCCC/C=C\CCCCCCCC)C(N)=O.
What is the InChIKey of 3-methyl-2,4-bis[(Z)-octadec-9-enyl]pentanediamide?
The InChIKey is DVNPNSDOEIHOOV-AUYXYSRISA-N. The full InChI is InChI=1S/C42H80N2O2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39(41(43)45)38(3)40(42(44)46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,38-40H,4-17,22-37H2,1-3H3,(H2,43,45)(H2,44,46)/b20-18-,21-19-.
What are the key properties of 3-methyl-2,4-bis[(Z)-octadec-9-enyl]pentanediamide?
3-methyl-2,4-bis[(Z)-octadec-9-enyl]pentanediamide has a molecular weight of 645.11 g/mol, XLogP of 12.68, 36 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2,4-bis[(Z)-octadec-9-enyl]pentanediamide is sourced from PubChem (CID 141159547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).