7-[(1S,2R,3S,4R)-3-[(pentanoylhydrazinylidene)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid

C19H32N2O4 — CID 70411460

IUPAC7-[(1S,2R,3S,4R)-3-[(pentanoylhydrazinylidene)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid
SMILESCCCCC(=O)NN=C[C@@H]1[C@@H](CCCCCCC(=O)O)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C19H32N2O4/c1-2-3-9-18(22)21-20-13-15-14(16-11-12-17(15)25-16)8-6-4-5-7-10-19(23)24/h13-17H,2-12H2,1H3,(H,21,22)(H,23,24)/t14-,15-,16+,17-/m1/s1
InChIKeyZJNCLELLPUJKFP-WCXIOVBPSA-N
MW352.48 g/mol
LogP3.50
Rot. Bonds12

About 7-[(1S,2R,3S,4R)-3-[(pentanoylhydrazinylidene)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid

7-[(1S,2R,3S,4R)-3-[(pentanoylhydrazinylidene)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid (PubChem CID 70411460) has the molecular formula C19H32N2O4 and a molecular weight of 352.48 g/mol. Its IUPAC name is 7-[(1S,2R,3S,4R)-3-[(pentanoylhydrazinylidene)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(1S,2R,3S,4R)-3-[(pentanoylhydrazinylidene)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid
PubChem CID70411460
Molecular FormulaC19H32N2O4
Molecular Weight352.48 g/mol
Exact Mass352.24
IUPAC Name7-[(1S,2R,3S,4R)-3-[(pentanoylhydrazinylidene)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid
SMILESCCCCC(=O)NN=C[C@@H]1[C@@H](CCCCCCC(=O)O)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C19H32N2O4/c1-2-3-9-18(22)21-20-13-15-14(16-11-12-17(15)25-16)8-6-4-5-7-10-19(23)24/h13-17H,2-12H2,1H3,(H,21,22)(H,23,24)/t14-,15-,16+,17-/m1/s1
InChIKeyZJNCLELLPUJKFP-WCXIOVBPSA-N
XLogP3.50
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7-[(1R,2R,3S,4S)-3-[2-[[2-(hexanethioylamino)acetyl]amino]ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid
CID 57186056
7-[(1S,2S,3S,4R)-3-[[[2-[hexanoyl(hydroxy)amino]acetyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid
CID 22837373
(Z)-7-[(1R,2R,3R,4S)-3-(pentoxyiminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 88645259
(Z)-7-[(1R,2R,3R,4S)-3-[[hexanoyl(methyl)hydrazinylidene]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70534620
N-(cyclohexylmethylideneamino)nonanamide
CID 4285441
N-(cyclohexylmethylideneamino)dodecanamide
CID 5072532
7-[3-[2-[[2-(but-2-enoylamino)acetyl]amino]ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid
CID 57205420
8-[3-(7-carboxyheptyl)-4-hexyl-2-octylcyclohexyl]octanoic acid
CID 58224535
(Z)-7-[(1R,2R,3S,4S)-3-(4-pentylsulfonylbutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70508809
2-[3-[2-[(1S,2S,3S,4R)-3-[(propoxycarbonylhydrazinylidene)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]phenyl]acetic acid
CID 57236013
(Z)-7-[(1S,2S,3R,4R)-3-oct-5-enyl-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70591622
(Z)-7-[(1R,2R,3S,4S)-3-[4-[[2-(pentylsulfonylamino)acetyl]amino]butyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70466696

Frequently Asked Questions

What is the IUPAC name of 7-[(1S,2R,3S,4R)-3-[(pentanoylhydrazinylidene)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid?
The IUPAC name of 7-[(1S,2R,3S,4R)-3-[(pentanoylhydrazinylidene)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid (CID 70411460) is 7-[(1S,2R,3S,4R)-3-[(pentanoylhydrazinylidene)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid.
What is the SMILES notation for 7-[(1S,2R,3S,4R)-3-[(pentanoylhydrazinylidene)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid?
The canonical SMILES for 7-[(1S,2R,3S,4R)-3-[(pentanoylhydrazinylidene)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid is CCCCC(=O)NN=C[C@@H]1[C@@H](CCCCCCC(=O)O)[C@@H]2CC[C@H]1O2.
What is the InChIKey of 7-[(1S,2R,3S,4R)-3-[(pentanoylhydrazinylidene)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid?
The InChIKey is ZJNCLELLPUJKFP-WCXIOVBPSA-N. The full InChI is InChI=1S/C19H32N2O4/c1-2-3-9-18(22)21-20-13-15-14(16-11-12-17(15)25-16)8-6-4-5-7-10-19(23)24/h13-17H,2-12H2,1H3,(H,21,22)(H,23,24)/t14-,15-,16+,17-/m1/s1.
What are the key properties of 7-[(1S,2R,3S,4R)-3-[(pentanoylhydrazinylidene)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid?
7-[(1S,2R,3S,4R)-3-[(pentanoylhydrazinylidene)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid has a molecular weight of 352.48 g/mol, XLogP of 3.50, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S,2R,3S,4R)-3-[(pentanoylhydrazinylidene)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid is sourced from PubChem (CID 70411460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).