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

C25H41NO4 — CID 88703912

IUPAC(Z)-7-[(1S,2S,3R,4R)-3-[4-(1-oxooct-2-en-4-ylamino)butyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
SMILESCCCCC(C=CC=O)NCCCC[C@@H]1[C@H](C/C=C\CCCC(=O)O)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C25H41NO4/c1-2-3-11-20(12-10-19-27)26-18-9-8-14-22-21(23-16-17-24(22)30-23)13-6-4-5-7-15-25(28)29/h4,6,10,12,19-24,26H,2-3,5,7-9,11,13-18H2,1H3,(H,28,29)/b6-4-,12-10?/t20?,21-,22+,23-,24+/m0/s1
InChIKeyPZZZGJJAPNMLCZ-INUFCNDQSA-N
MW419.61 g/mol
LogP5.05
Rot. Bonds17

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

(Z)-7-[(1S,2S,3R,4R)-3-[4-(1-oxooct-2-en-4-ylamino)butyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid (PubChem CID 88703912) has the molecular formula C25H41NO4 and a molecular weight of 419.61 g/mol. Its IUPAC name is (Z)-7-[(1S,2S,3R,4R)-3-[4-(1-oxooct-2-en-4-ylamino)butyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1S,2S,3R,4R)-3-[4-(1-oxooct-2-en-4-ylamino)butyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
PubChem CID88703912
Molecular FormulaC25H41NO4
Molecular Weight419.61 g/mol
Exact Mass419.30
IUPAC Name(Z)-7-[(1S,2S,3R,4R)-3-[4-(1-oxooct-2-en-4-ylamino)butyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
SMILESCCCCC(C=CC=O)NCCCC[C@@H]1[C@H](C/C=C\CCCC(=O)O)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C25H41NO4/c1-2-3-11-20(12-10-19-27)26-18-9-8-14-22-21(23-16-17-24(22)30-23)13-6-4-5-7-15-25(28)29/h4,6,10,12,19-24,26H,2-3,5,7-9,11,13-18H2,1H3,(H,28,29)/b6-4-,12-10?/t20?,21-,22+,23-,24+/m0/s1
InChIKeyPZZZGJJAPNMLCZ-INUFCNDQSA-N
XLogP5.05
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.61
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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

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Related Compounds

(Z)-7-[(1R,2R,3S,4S)-3-[4-(2-hydroxyhexylamino)butyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70514984
(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-pentylsulfonylbutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70508809
(Z)-7-[(1R,2R,3R,4S)-3-[[[2-methyl-3-oxo-3-(pentylamino)propanoyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70425251
(Z)-7-[(1S,2S,3R,4R)-3-(5-oxopentyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 88784325
(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,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,4S)-3-(heptylamino)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70411961
7-[(1R,2R,3S,4S)-3-[2-[[2-(ethylamino)-2-oxoacetyl]amino]ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54227821
7-[(1R,2R,3S,4S)-3-(hexylamino)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54276704
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,4R)-3-[[[3-oxo-3-(pentylamino)propanoyl]amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70426104

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1S,2S,3R,4R)-3-[4-(1-oxooct-2-en-4-ylamino)butyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1S,2S,3R,4R)-3-[4-(1-oxooct-2-en-4-ylamino)butyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid (CID 88703912) is (Z)-7-[(1S,2S,3R,4R)-3-[4-(1-oxooct-2-en-4-ylamino)butyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1S,2S,3R,4R)-3-[4-(1-oxooct-2-en-4-ylamino)butyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1S,2S,3R,4R)-3-[4-(1-oxooct-2-en-4-ylamino)butyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid is CCCCC(C=CC=O)NCCCC[C@@H]1[C@H](C/C=C\CCCC(=O)O)[C@@H]2CC[C@H]1O2.
What is the InChIKey of (Z)-7-[(1S,2S,3R,4R)-3-[4-(1-oxooct-2-en-4-ylamino)butyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The InChIKey is PZZZGJJAPNMLCZ-INUFCNDQSA-N. The full InChI is InChI=1S/C25H41NO4/c1-2-3-11-20(12-10-19-27)26-18-9-8-14-22-21(23-16-17-24(22)30-23)13-6-4-5-7-15-25(28)29/h4,6,10,12,19-24,26H,2-3,5,7-9,11,13-18H2,1H3,(H,28,29)/b6-4-,12-10?/t20?,21-,22+,23-,24+/m0/s1.
What are the key properties of (Z)-7-[(1S,2S,3R,4R)-3-[4-(1-oxooct-2-en-4-ylamino)butyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
(Z)-7-[(1S,2S,3R,4R)-3-[4-(1-oxooct-2-en-4-ylamino)butyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid has a molecular weight of 419.61 g/mol, XLogP of 5.05, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1S,2S,3R,4R)-3-[4-(1-oxooct-2-en-4-ylamino)butyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid is sourced from PubChem (CID 88703912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).