(Z)-N-(1,3-dihydroxyheptadecan-2-yl)-2-hydroxydodec-5-enamide

C29H57NO4 — CID 138237397

IUPAC(Z)-N-(1,3-dihydroxyheptadecan-2-yl)-2-hydroxydodec-5-enamide
SMILESCCCCCC/C=C\CCC(O)C(=O)NC(CO)C(O)CCCCCCCCCCCCCC
InChIInChI=1S/C29H57NO4/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-27(32)26(25-31)30-29(34)28(33)24-22-20-17-12-10-8-6-4-2/h17,20,26-28,31-33H,3-16,18-19,21-25H2,1-2H3,(H,30,34)/b20-17-
InChIKeyPNPODIKCQQRTCI-JZJYNLBNSA-N
MW483.78 g/mol
LogP6.58
Rot. Bonds25

About (Z)-N-(1,3-dihydroxyheptadecan-2-yl)-2-hydroxydodec-5-enamide

(Z)-N-(1,3-dihydroxyheptadecan-2-yl)-2-hydroxydodec-5-enamide (PubChem CID 138237397) has the molecular formula C29H57NO4 and a molecular weight of 483.78 g/mol. Its IUPAC name is (Z)-N-(1,3-dihydroxyheptadecan-2-yl)-2-hydroxydodec-5-enamide.

Molecular Properties

Compound Name(Z)-N-(1,3-dihydroxyheptadecan-2-yl)-2-hydroxydodec-5-enamide
PubChem CID138237397
Molecular FormulaC29H57NO4
Molecular Weight483.78 g/mol
Exact Mass483.43
IUPAC Name(Z)-N-(1,3-dihydroxyheptadecan-2-yl)-2-hydroxydodec-5-enamide
SMILESCCCCCC/C=C\CCC(O)C(=O)NC(CO)C(O)CCCCCCCCCCCCCC
InChIInChI=1S/C29H57NO4/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-27(32)26(25-31)30-29(34)28(33)24-22-20-17-12-10-8-6-4-2/h17,20,26-28,31-33H,3-16,18-19,21-25H2,1-2H3,(H,30,34)/b20-17-
InChIKeyPNPODIKCQQRTCI-JZJYNLBNSA-N
XLogP6.58
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.78
LogP ≤ 56.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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)-N-(1,3-dihydroxyheptadecan-2-yl)-2-hydroxypentadec-9-enamide
CID 138295476
(Z)-N-(1,3-dihydroxydocosan-2-yl)-2-hydroxypentadec-9-enamide
CID 138278115
(Z)-N-(1,3-dihydroxynonacosan-2-yl)-2-hydroxyhexacos-11-enamide
CID 138303619
(Z)-N-(1,3-dihydroxynonadecan-2-yl)-2-hydroxypentacos-11-enamide
CID 138266026
(Z)-N-(1,3-dihydroxyhenicosan-2-yl)-2-hydroxynonadec-9-enamide
CID 138134982
(Z)-N-(1,3-dihydroxyhexadecan-2-yl)-2-hydroxyoctatriacont-21-enamide
CID 138212666
(Z)-N-(1,3-dihydroxynonadecan-2-yl)-2-hydroxyoctatriacont-21-enamide
CID 138279941
(Z)-N-(1,3-dihydroxyheptacosan-2-yl)-2-hydroxytricos-11-enamide
CID 138277509
(Z)-N-(1,3-dihydroxytetradecan-2-yl)-2-hydroxydocos-11-enamide
CID 138247363
(Z)-N-(1,3-dihydroxyhenicosan-2-yl)-2-hydroxypentacos-11-enamide
CID 138199570
(Z)-N-(1,3-dihydroxyoctadecan-2-yl)-2-hydroxyicos-11-enamide
CID 138164665
(Z)-N-(1,3-dihydroxytricosan-2-yl)-2-hydroxypentatriacont-20-enamide
CID 138280332

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(1,3-dihydroxyheptadecan-2-yl)-2-hydroxydodec-5-enamide?
The IUPAC name of (Z)-N-(1,3-dihydroxyheptadecan-2-yl)-2-hydroxydodec-5-enamide (CID 138237397) is (Z)-N-(1,3-dihydroxyheptadecan-2-yl)-2-hydroxydodec-5-enamide.
What is the SMILES notation for (Z)-N-(1,3-dihydroxyheptadecan-2-yl)-2-hydroxydodec-5-enamide?
The canonical SMILES for (Z)-N-(1,3-dihydroxyheptadecan-2-yl)-2-hydroxydodec-5-enamide is CCCCCC/C=C\CCC(O)C(=O)NC(CO)C(O)CCCCCCCCCCCCCC.
What is the InChIKey of (Z)-N-(1,3-dihydroxyheptadecan-2-yl)-2-hydroxydodec-5-enamide?
The InChIKey is PNPODIKCQQRTCI-JZJYNLBNSA-N. The full InChI is InChI=1S/C29H57NO4/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-27(32)26(25-31)30-29(34)28(33)24-22-20-17-12-10-8-6-4-2/h17,20,26-28,31-33H,3-16,18-19,21-25H2,1-2H3,(H,30,34)/b20-17-.
What are the key properties of (Z)-N-(1,3-dihydroxyheptadecan-2-yl)-2-hydroxydodec-5-enamide?
(Z)-N-(1,3-dihydroxyheptadecan-2-yl)-2-hydroxydodec-5-enamide has a molecular weight of 483.78 g/mol, XLogP of 6.58, 25 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(1,3-dihydroxyheptadecan-2-yl)-2-hydroxydodec-5-enamide is sourced from PubChem (CID 138237397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).