2-[(9Z,12Z)-octadeca-9,12-dienyl]benzene-1,3-dicarboxamide

C26H40N2O2 — CID 175126140

IUPAC2-[(9Z,12Z)-octadeca-9,12-dienyl]benzene-1,3-dicarboxamide
SMILESCCCCC/C=C\C/C=C\CCCCCCCCc1c(C(N)=O)cccc1C(N)=O
InChIInChI=1S/C26H40N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-23(25(27)29)20-18-21-24(22)26(28)30/h6-7,9-10,18,20-21H,2-5,8,11-17,19H2,1H3,(H2,27,29)(H2,28,30)/b7-6-,10-9-
InChIKeyPZSMNFUHUKDMRZ-HZJYTTRNSA-N
MW412.62 g/mol
LogP6.24
Rot. Bonds17

About 2-[(9Z,12Z)-octadeca-9,12-dienyl]benzene-1,3-dicarboxamide

2-[(9Z,12Z)-octadeca-9,12-dienyl]benzene-1,3-dicarboxamide (PubChem CID 175126140) has the molecular formula C26H40N2O2 and a molecular weight of 412.62 g/mol. Its IUPAC name is 2-[(9Z,12Z)-octadeca-9,12-dienyl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name2-[(9Z,12Z)-octadeca-9,12-dienyl]benzene-1,3-dicarboxamide
PubChem CID175126140
Molecular FormulaC26H40N2O2
Molecular Weight412.62 g/mol
Exact Mass412.31
IUPAC Name2-[(9Z,12Z)-octadeca-9,12-dienyl]benzene-1,3-dicarboxamide
SMILESCCCCC/C=C\C/C=C\CCCCCCCCc1c(C(N)=O)cccc1C(N)=O
InChIInChI=1S/C26H40N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-23(25(27)29)20-18-21-24(22)26(28)30/h6-7,9-10,18,20-21H,2-5,8,11-17,19H2,1H3,(H2,27,29)(H2,28,30)/b7-6-,10-9-
InChIKeyPZSMNFUHUKDMRZ-HZJYTTRNSA-N
XLogP6.24
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.62
LogP ≤ 56.24
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

2-dodecyl-3-nitrobenzamide
CID 151255617
2,3-dihexyl-4-methylbenzamide
CID 154326325
2-(3-carbamoyl-2-pentylphenoxy)acetic acid
CID 174675490
4,6-dihexylbenzene-1,3-dicarboxamide
CID 140600774
2-octylbenzamide
CID 11148995
3-decylbenzene-1,2,4,5-tetracarboxamide
CID 175294645
dipentyl 2-pentylbenzene-1,3-dicarboxylate
CID 175289012
(6Z,9Z)-nonadeca-6,9-diene
CID 14701065
hexatriaconta-6,9,12,24,27,30-hexaene
CID 54437867
(6Z,9Z)-pentacosa-6,9-diene
CID 56936115
tricosa-7,10,18-trienamide
CID 90687362
2-carbamoyl-6-octadecylbenzoic acid
CID 69046892

Frequently Asked Questions

What is the IUPAC name of 2-[(9Z,12Z)-octadeca-9,12-dienyl]benzene-1,3-dicarboxamide?
The IUPAC name of 2-[(9Z,12Z)-octadeca-9,12-dienyl]benzene-1,3-dicarboxamide (CID 175126140) is 2-[(9Z,12Z)-octadeca-9,12-dienyl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 2-[(9Z,12Z)-octadeca-9,12-dienyl]benzene-1,3-dicarboxamide?
The canonical SMILES for 2-[(9Z,12Z)-octadeca-9,12-dienyl]benzene-1,3-dicarboxamide is CCCCC/C=C\C/C=C\CCCCCCCCc1c(C(N)=O)cccc1C(N)=O.
What is the InChIKey of 2-[(9Z,12Z)-octadeca-9,12-dienyl]benzene-1,3-dicarboxamide?
The InChIKey is PZSMNFUHUKDMRZ-HZJYTTRNSA-N. The full InChI is InChI=1S/C26H40N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-23(25(27)29)20-18-21-24(22)26(28)30/h6-7,9-10,18,20-21H,2-5,8,11-17,19H2,1H3,(H2,27,29)(H2,28,30)/b7-6-,10-9-.
What are the key properties of 2-[(9Z,12Z)-octadeca-9,12-dienyl]benzene-1,3-dicarboxamide?
2-[(9Z,12Z)-octadeca-9,12-dienyl]benzene-1,3-dicarboxamide has a molecular weight of 412.62 g/mol, XLogP of 6.24, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9Z,12Z)-octadeca-9,12-dienyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 175126140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).