(Z)-7-[(1R,2R,3R,4S)-3-(pentoxyiminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid

C19H31NO4 — CID 88645259

IUPAC(Z)-7-[(1R,2R,3R,4S)-3-(pentoxyiminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
SMILESCCCCCON=C[C@H]1[C@@H](C/C=C\CCCC(=O)O)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C19H31NO4/c1-2-3-8-13-23-20-14-16-15(17-11-12-18(16)24-17)9-6-4-5-7-10-19(21)22/h4,6,14-18H,2-3,5,7-13H2,1H3,(H,21,22)/b6-4-,20-14?/t15-,16+,17-,18+/m1/s1
InChIKeyBAZSHTCVQKVLQR-DEKJJVNYSA-N
MW337.46 g/mol
LogP4.17
Rot. Bonds12

About (Z)-7-[(1R,2R,3R,4S)-3-(pentoxyiminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid

(Z)-7-[(1R,2R,3R,4S)-3-(pentoxyiminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid (PubChem CID 88645259) has the molecular formula C19H31NO4 and a molecular weight of 337.46 g/mol. Its IUPAC name is (Z)-7-[(1R,2R,3R,4S)-3-(pentoxyiminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,2R,3R,4S)-3-(pentoxyiminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
PubChem CID88645259
Molecular FormulaC19H31NO4
Molecular Weight337.46 g/mol
Exact Mass337.23
IUPAC Name(Z)-7-[(1R,2R,3R,4S)-3-(pentoxyiminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
SMILESCCCCCON=C[C@H]1[C@@H](C/C=C\CCCC(=O)O)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C19H31NO4/c1-2-3-8-13-23-20-14-16-15(17-11-12-18(16)24-17)9-6-4-5-7-10-19(21)22/h4,6,14-18H,2-3,5,7-13H2,1H3,(H,21,22)/b6-4-,20-14?/t15-,16+,17-,18+/m1/s1
InChIKeyBAZSHTCVQKVLQR-DEKJJVNYSA-N
XLogP4.17
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 54.17
H-Bond Donors ≤ 51
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (Z)-7-[(1R,2R,3R,4S)-3-(pentoxyiminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid with MolForge

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

Launch Full Analysis

Related Compounds

(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
(Z)-7-[(1S,2R,3R,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70454420
(Z)-7-[(1S,2S,3R,4R)-3-[(E)-3-hydroxyoct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70579205
(Z)-7-[(1R,2R,3S,4R)-3-[[[3-oxo-3-(pentylamino)propanoyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70426104
7-[(1R,2R,3R,4S)-3-[[[3-oxo-3-(pentylamino)propanoyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 56615985
(Z)-7-[(1R,2R,3S,4S)-3-(octylsulfinylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70510676
(E)-7-[3-[[[2-(heptanethioylamino)acetyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 14885216
(Z)-7-[(1R,2R,3S,4S)-3-[[methyl(phenoxycarbonyl)hydrazinylidene]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70535263
(Z)-7-[(1R,2R,3R,4S)-3-(pentylamino)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70411698
(Z)-7-[(1S,2R,4R)-3-[[3-(pentanoylamino)propanoylamino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 177486391
(Z)-7-[(1R,2R,3S,4S)-3-(4-pentylsulfonylbutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70508809
(Z)-7-[(1R,2R,3S,4S)-3-(heptylamino)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70411961

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,2R,3R,4S)-3-(pentoxyiminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1R,2R,3R,4S)-3-(pentoxyiminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid (CID 88645259) is (Z)-7-[(1R,2R,3R,4S)-3-(pentoxyiminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,2R,3R,4S)-3-(pentoxyiminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,2R,3R,4S)-3-(pentoxyiminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid is CCCCCON=C[C@H]1[C@@H](C/C=C\CCCC(=O)O)[C@H]2CC[C@@H]1O2.
What is the InChIKey of (Z)-7-[(1R,2R,3R,4S)-3-(pentoxyiminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The InChIKey is BAZSHTCVQKVLQR-DEKJJVNYSA-N. The full InChI is InChI=1S/C19H31NO4/c1-2-3-8-13-23-20-14-16-15(17-11-12-18(16)24-17)9-6-4-5-7-10-19(21)22/h4,6,14-18H,2-3,5,7-13H2,1H3,(H,21,22)/b6-4-,20-14?/t15-,16+,17-,18+/m1/s1.
What are the key properties of (Z)-7-[(1R,2R,3R,4S)-3-(pentoxyiminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
(Z)-7-[(1R,2R,3R,4S)-3-(pentoxyiminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid has a molecular weight of 337.46 g/mol, XLogP of 4.17, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,2R,3R,4S)-3-(pentoxyiminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid is sourced from PubChem (CID 88645259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).