N-(1,4-dihydroxy-3-methylhexadecan-2-yl)-2-hydroxyhexacos-7-enamide

C43H85NO4 — CID 163067157

IUPACN-(1,4-dihydroxy-3-methylhexadecan-2-yl)-2-hydroxyhexacos-7-enamide
SMILESCCCCCCCCCCCCCCCCCCC=CCCCCC(O)C(=O)NC(CO)C(C)C(O)CCCCCCCCCCCC
InChIInChI=1S/C43H85NO4/c1-4-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-42(47)43(48)44-40(38-45)39(3)41(46)36-34-32-30-28-15-13-11-9-7-5-2/h27,29,39-42,45-47H,4-26,28,30-38H2,1-3H3,(H,44,48)
InChIKeyCTIYEJIQHXDIKI-UHFFFAOYSA-N
MW680.16 g/mol
LogP11.90
Rot. Bonds38

About N-(1,4-dihydroxy-3-methylhexadecan-2-yl)-2-hydroxyhexacos-7-enamide

N-(1,4-dihydroxy-3-methylhexadecan-2-yl)-2-hydroxyhexacos-7-enamide (PubChem CID 163067157) has the molecular formula C43H85NO4 and a molecular weight of 680.16 g/mol. Its IUPAC name is N-(1,4-dihydroxy-3-methylhexadecan-2-yl)-2-hydroxyhexacos-7-enamide.

Molecular Properties

Compound NameN-(1,4-dihydroxy-3-methylhexadecan-2-yl)-2-hydroxyhexacos-7-enamide
PubChem CID163067157
Molecular FormulaC43H85NO4
Molecular Weight680.16 g/mol
Exact Mass679.65
IUPAC NameN-(1,4-dihydroxy-3-methylhexadecan-2-yl)-2-hydroxyhexacos-7-enamide
SMILESCCCCCCCCCCCCCCCCCCC=CCCCCC(O)C(=O)NC(CO)C(C)C(O)CCCCCCCCCCCC
InChIInChI=1S/C43H85NO4/c1-4-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-42(47)43(48)44-40(38-45)39(3)41(46)36-34-32-30-28-15-13-11-9-7-5-2/h27,29,39-42,45-47H,4-26,28,30-38H2,1-3H3,(H,44,48)
InChIKeyCTIYEJIQHXDIKI-UHFFFAOYSA-N
XLogP11.90
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds38
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.16
LogP ≤ 511.90
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 N-(1,4-dihydroxy-3-methylhexadecan-2-yl)-2-hydroxyhexacos-7-enamide?
The IUPAC name of N-(1,4-dihydroxy-3-methylhexadecan-2-yl)-2-hydroxyhexacos-7-enamide (CID 163067157) is N-(1,4-dihydroxy-3-methylhexadecan-2-yl)-2-hydroxyhexacos-7-enamide.
What is the SMILES notation for N-(1,4-dihydroxy-3-methylhexadecan-2-yl)-2-hydroxyhexacos-7-enamide?
The canonical SMILES for N-(1,4-dihydroxy-3-methylhexadecan-2-yl)-2-hydroxyhexacos-7-enamide is CCCCCCCCCCCCCCCCCCC=CCCCCC(O)C(=O)NC(CO)C(C)C(O)CCCCCCCCCCCC.
What is the InChIKey of N-(1,4-dihydroxy-3-methylhexadecan-2-yl)-2-hydroxyhexacos-7-enamide?
The InChIKey is CTIYEJIQHXDIKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H85NO4/c1-4-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-42(47)43(48)44-40(38-45)39(3)41(46)36-34-32-30-28-15-13-11-9-7-5-2/h27,29,39-42,45-47H,4-26,28,30-38H2,1-3H3,(H,44,48).
What are the key properties of N-(1,4-dihydroxy-3-methylhexadecan-2-yl)-2-hydroxyhexacos-7-enamide?
N-(1,4-dihydroxy-3-methylhexadecan-2-yl)-2-hydroxyhexacos-7-enamide has a molecular weight of 680.16 g/mol, XLogP of 11.90, 38 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dihydroxy-3-methylhexadecan-2-yl)-2-hydroxyhexacos-7-enamide is sourced from PubChem (CID 163067157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).