N-[2-hydroxy-2-(4-hydroxy-3,5,5-trimethyl-6-oxocyclohexen-1-yl)-3-methoxypropyl]-7-methoxy-9-methylhexadec-4-enamide

C31H55NO6 — CID 162845988

IUPACN-[2-hydroxy-2-(4-hydroxy-3,5,5-trimethyl-6-oxocyclohexen-1-yl)-3-methoxypropyl]-7-methoxy-9-methylhexadec-4-enamide
SMILESCCCCCCCC(C)CC(CC=CCCC(=O)NCC(O)(COC)C1=CC(C)C(O)C(C)(C)C1=O)OC
InChIInChI=1S/C31H55NO6/c1-8-9-10-11-13-16-23(2)19-25(38-7)17-14-12-15-18-27(33)32-21-31(36,22-37-6)26-20-24(3)28(34)30(4,5)29(26)35/h12,14,20,23-25,28,34,36H,8-11,13,15-19,21-22H2,1-7H3,(H,32,33)
InChIKeySINXTMMIEHVQHI-UHFFFAOYSA-N
MW537.78 g/mol
LogP5.14
Rot. Bonds19

About N-[2-hydroxy-2-(4-hydroxy-3,5,5-trimethyl-6-oxocyclohexen-1-yl)-3-methoxypropyl]-7-methoxy-9-methylhexadec-4-enamide

N-[2-hydroxy-2-(4-hydroxy-3,5,5-trimethyl-6-oxocyclohexen-1-yl)-3-methoxypropyl]-7-methoxy-9-methylhexadec-4-enamide (PubChem CID 162845988) has the molecular formula C31H55NO6 and a molecular weight of 537.78 g/mol. Its IUPAC name is N-[2-hydroxy-2-(4-hydroxy-3,5,5-trimethyl-6-oxocyclohexen-1-yl)-3-methoxypropyl]-7-methoxy-9-methylhexadec-4-enamide.

Molecular Properties

Compound NameN-[2-hydroxy-2-(4-hydroxy-3,5,5-trimethyl-6-oxocyclohexen-1-yl)-3-methoxypropyl]-7-methoxy-9-methylhexadec-4-enamide
PubChem CID162845988
Molecular FormulaC31H55NO6
Molecular Weight537.78 g/mol
Exact Mass537.40
IUPAC NameN-[2-hydroxy-2-(4-hydroxy-3,5,5-trimethyl-6-oxocyclohexen-1-yl)-3-methoxypropyl]-7-methoxy-9-methylhexadec-4-enamide
SMILESCCCCCCCC(C)CC(CC=CCCC(=O)NCC(O)(COC)C1=CC(C)C(O)C(C)(C)C1=O)OC
InChIInChI=1S/C31H55NO6/c1-8-9-10-11-13-16-23(2)19-25(38-7)17-14-12-15-18-27(33)32-21-31(36,22-37-6)26-20-24(3)28(34)30(4,5)29(26)35/h12,14,20,23-25,28,34,36H,8-11,13,15-19,21-22H2,1-7H3,(H,32,33)
InChIKeySINXTMMIEHVQHI-UHFFFAOYSA-N
XLogP5.14
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.78
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

(E)-N-[1-[(1R,4R,5S,6S)-4,6-dihydroxy-3,3,5-trimethyl-2-oxocyclohexyl]-1-hydroxy-3-methoxypropan-2-yl]-7-methoxy-9-methylhexadec-4-enamide
CID 20847543
N-[3-chloro-2-(4-hydroxy-3-methyl-2-oxo-7-oxabicyclo[4.1.0]heptan-1-yl)prop-2-enyl]-7-methoxytetradec-4-enamide
CID 162815356
(E,7S)-7-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]tetradec-4-enamide
CID 73425895
acetic acid;(E,7S)-N-[(Z)-3-chloro-2-[(1S,5S,6S)-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]heptan-1-yl]prop-2-enyl]-7-methoxytetradec-4-enamide
CID 20847478
[(1R)-3-[(E)-1-chloro-3-[[(E,7S)-7-methoxytetradec-4-enoyl]amino]prop-1-en-2-yl]-2-oxocyclohex-3-en-1-yl] acetate
CID 162909176
N-(3-methylicos-11-enyl)octadec-9-enamide
CID 90724263
methyl (Z)-12-[(2R)-2-methoxypropanoyl]oxyoctadec-9-enoate
CID 89373758
N-(8-methylheptadecyl)-7-[[(Z)-octadec-8-enyl]amino]heptanamide
CID 142147810
N-methoxyicos-4-enamide
CID 173091875
(E,7S)-7-methoxy-N-methyl-N-(2-phenylethyl)tetradec-4-enamide
CID 46185890
methyl (2R,4S)-2,4-dimethylnonanoate
CID 163049093
methyl (Z,12R)-12-hexanoyloxyoctadec-9-enoate
CID 172508929

Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-2-(4-hydroxy-3,5,5-trimethyl-6-oxocyclohexen-1-yl)-3-methoxypropyl]-7-methoxy-9-methylhexadec-4-enamide?
The IUPAC name of N-[2-hydroxy-2-(4-hydroxy-3,5,5-trimethyl-6-oxocyclohexen-1-yl)-3-methoxypropyl]-7-methoxy-9-methylhexadec-4-enamide (CID 162845988) is N-[2-hydroxy-2-(4-hydroxy-3,5,5-trimethyl-6-oxocyclohexen-1-yl)-3-methoxypropyl]-7-methoxy-9-methylhexadec-4-enamide.
What is the SMILES notation for N-[2-hydroxy-2-(4-hydroxy-3,5,5-trimethyl-6-oxocyclohexen-1-yl)-3-methoxypropyl]-7-methoxy-9-methylhexadec-4-enamide?
The canonical SMILES for N-[2-hydroxy-2-(4-hydroxy-3,5,5-trimethyl-6-oxocyclohexen-1-yl)-3-methoxypropyl]-7-methoxy-9-methylhexadec-4-enamide is CCCCCCCC(C)CC(CC=CCCC(=O)NCC(O)(COC)C1=CC(C)C(O)C(C)(C)C1=O)OC.
What is the InChIKey of N-[2-hydroxy-2-(4-hydroxy-3,5,5-trimethyl-6-oxocyclohexen-1-yl)-3-methoxypropyl]-7-methoxy-9-methylhexadec-4-enamide?
The InChIKey is SINXTMMIEHVQHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H55NO6/c1-8-9-10-11-13-16-23(2)19-25(38-7)17-14-12-15-18-27(33)32-21-31(36,22-37-6)26-20-24(3)28(34)30(4,5)29(26)35/h12,14,20,23-25,28,34,36H,8-11,13,15-19,21-22H2,1-7H3,(H,32,33).
What are the key properties of N-[2-hydroxy-2-(4-hydroxy-3,5,5-trimethyl-6-oxocyclohexen-1-yl)-3-methoxypropyl]-7-methoxy-9-methylhexadec-4-enamide?
N-[2-hydroxy-2-(4-hydroxy-3,5,5-trimethyl-6-oxocyclohexen-1-yl)-3-methoxypropyl]-7-methoxy-9-methylhexadec-4-enamide has a molecular weight of 537.78 g/mol, XLogP of 5.14, 19 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-2-(4-hydroxy-3,5,5-trimethyl-6-oxocyclohexen-1-yl)-3-methoxypropyl]-7-methoxy-9-methylhexadec-4-enamide is sourced from PubChem (CID 162845988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).