(Z)-N-(1,3-dihydroxyoctan-2-yl)octadec-9-enamide

C26H51NO3 — CID 87502342

IUPAC(Z)-N-(1,3-dihydroxyoctan-2-yl)octadec-9-enamide
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)NC(CO)C(O)CCCCC
InChIInChI=1S/C26H51NO3/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-20-22-26(30)27-24(23-28)25(29)21-19-6-4-2/h12-13,24-25,28-29H,3-11,14-23H2,1-2H3,(H,27,30)/b13-12-
InChIKeyNTMSHJCNKXWKOM-SEYXRHQNSA-N
MW425.70 g/mol
LogP6.44
Rot. Bonds22

About (Z)-N-(1,3-dihydroxyoctan-2-yl)octadec-9-enamide

(Z)-N-(1,3-dihydroxyoctan-2-yl)octadec-9-enamide (PubChem CID 87502342) has the molecular formula C26H51NO3 and a molecular weight of 425.70 g/mol. Its IUPAC name is (Z)-N-(1,3-dihydroxyoctan-2-yl)octadec-9-enamide.

Molecular Properties

Compound Name(Z)-N-(1,3-dihydroxyoctan-2-yl)octadec-9-enamide
PubChem CID87502342
Molecular FormulaC26H51NO3
Molecular Weight425.70 g/mol
Exact Mass425.39
IUPAC Name(Z)-N-(1,3-dihydroxyoctan-2-yl)octadec-9-enamide
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)NC(CO)C(O)CCCCC
InChIInChI=1S/C26H51NO3/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-20-22-26(30)27-24(23-28)25(29)21-19-6-4-2/h12-13,24-25,28-29H,3-11,14-23H2,1-2H3,(H,27,30)/b13-12-
InChIKeyNTMSHJCNKXWKOM-SEYXRHQNSA-N
XLogP6.44
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.70
LogP ≤ 56.44
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of (Z)-N-(1,3-dihydroxyoctan-2-yl)octadec-9-enamide?
The IUPAC name of (Z)-N-(1,3-dihydroxyoctan-2-yl)octadec-9-enamide (CID 87502342) is (Z)-N-(1,3-dihydroxyoctan-2-yl)octadec-9-enamide.
What is the SMILES notation for (Z)-N-(1,3-dihydroxyoctan-2-yl)octadec-9-enamide?
The canonical SMILES for (Z)-N-(1,3-dihydroxyoctan-2-yl)octadec-9-enamide is CCCCCCCC/C=C\CCCCCCCC(=O)NC(CO)C(O)CCCCC.
What is the InChIKey of (Z)-N-(1,3-dihydroxyoctan-2-yl)octadec-9-enamide?
The InChIKey is NTMSHJCNKXWKOM-SEYXRHQNSA-N. The full InChI is InChI=1S/C26H51NO3/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-20-22-26(30)27-24(23-28)25(29)21-19-6-4-2/h12-13,24-25,28-29H,3-11,14-23H2,1-2H3,(H,27,30)/b13-12-.
What are the key properties of (Z)-N-(1,3-dihydroxyoctan-2-yl)octadec-9-enamide?
(Z)-N-(1,3-dihydroxyoctan-2-yl)octadec-9-enamide has a molecular weight of 425.70 g/mol, XLogP of 6.44, 22 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(1,3-dihydroxyoctan-2-yl)octadec-9-enamide is sourced from PubChem (CID 87502342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).