(Z)-2,2-bis(2-hydroxypropyl)-N-prop-2-enyloctadec-9-enamide

C27H51NO3 — CID 6912175

IUPAC(Z)-2,2-bis(2-hydroxypropyl)-N-prop-2-enyloctadec-9-enamide
SMILESC=CCNC(=O)C(CCCCCC/C=C\CCCCCCCC)(CC(C)O)CC(C)O
InChIInChI=1S/C27H51NO3/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(22-24(3)29,23-25(4)30)26(31)28-21-6-2/h6,13-14,24-25,29-30H,2,5,7-12,15-23H2,1,3-4H3,(H,28,31)/b14-13-
InChIKeyIPQGBDCZCKHAEQ-YPKPFQOOSA-N
MW437.71 g/mol
LogP6.46
Rot. Bonds21

About (Z)-2,2-bis(2-hydroxypropyl)-N-prop-2-enyloctadec-9-enamide

(Z)-2,2-bis(2-hydroxypropyl)-N-prop-2-enyloctadec-9-enamide (PubChem CID 6912175) has the molecular formula C27H51NO3 and a molecular weight of 437.71 g/mol. Its IUPAC name is (Z)-2,2-bis(2-hydroxypropyl)-N-prop-2-enyloctadec-9-enamide.

Molecular Properties

Compound Name(Z)-2,2-bis(2-hydroxypropyl)-N-prop-2-enyloctadec-9-enamide
PubChem CID6912175
Molecular FormulaC27H51NO3
Molecular Weight437.71 g/mol
Exact Mass437.39
IUPAC Name(Z)-2,2-bis(2-hydroxypropyl)-N-prop-2-enyloctadec-9-enamide
SMILESC=CCNC(=O)C(CCCCCC/C=C\CCCCCCCC)(CC(C)O)CC(C)O
InChIInChI=1S/C27H51NO3/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(22-24(3)29,23-25(4)30)26(31)28-21-6-2/h6,13-14,24-25,29-30H,2,5,7-12,15-23H2,1,3-4H3,(H,28,31)/b14-13-
InChIKeyIPQGBDCZCKHAEQ-YPKPFQOOSA-N
XLogP6.46
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.71
LogP ≤ 56.46
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'}

Analyze (Z)-2,2-bis(2-hydroxypropyl)-N-prop-2-enyloctadec-9-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z)-2,2-bis(2-hydroxypropyl)-N-prop-2-enyloctadec-9-enamide?
The IUPAC name of (Z)-2,2-bis(2-hydroxypropyl)-N-prop-2-enyloctadec-9-enamide (CID 6912175) is (Z)-2,2-bis(2-hydroxypropyl)-N-prop-2-enyloctadec-9-enamide.
What is the SMILES notation for (Z)-2,2-bis(2-hydroxypropyl)-N-prop-2-enyloctadec-9-enamide?
The canonical SMILES for (Z)-2,2-bis(2-hydroxypropyl)-N-prop-2-enyloctadec-9-enamide is C=CCNC(=O)C(CCCCCC/C=C\CCCCCCCC)(CC(C)O)CC(C)O.
What is the InChIKey of (Z)-2,2-bis(2-hydroxypropyl)-N-prop-2-enyloctadec-9-enamide?
The InChIKey is IPQGBDCZCKHAEQ-YPKPFQOOSA-N. The full InChI is InChI=1S/C27H51NO3/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(22-24(3)29,23-25(4)30)26(31)28-21-6-2/h6,13-14,24-25,29-30H,2,5,7-12,15-23H2,1,3-4H3,(H,28,31)/b14-13-.
What are the key properties of (Z)-2,2-bis(2-hydroxypropyl)-N-prop-2-enyloctadec-9-enamide?
(Z)-2,2-bis(2-hydroxypropyl)-N-prop-2-enyloctadec-9-enamide has a molecular weight of 437.71 g/mol, XLogP of 6.46, 21 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2,2-bis(2-hydroxypropyl)-N-prop-2-enyloctadec-9-enamide is sourced from PubChem (CID 6912175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).