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

C21H34O3 — CID 70591622

IUPAC(Z)-7-[(1S,2S,3R,4R)-3-oct-5-enyl-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
SMILESCCC=CCCCC[C@@H]1[C@H](C/C=C\CCCC(=O)O)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C21H34O3/c1-2-3-4-5-6-9-12-17-18(20-16-15-19(17)24-20)13-10-7-8-11-14-21(22)23/h3-4,7,10,17-20H,2,5-6,8-9,11-16H2,1H3,(H,22,23)/b4-3?,10-7-/t17-,18+,19-,20+/m1/s1
InChIKeyDNNZOCCUTOOSOX-LPZUIYJZSA-N
MW334.50 g/mol
LogP5.51
Rot. Bonds12

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

(Z)-7-[(1S,2S,3R,4R)-3-oct-5-enyl-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid (PubChem CID 70591622) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is (Z)-7-[(1S,2S,3R,4R)-3-oct-5-enyl-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1S,2S,3R,4R)-3-oct-5-enyl-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
PubChem CID70591622
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Name(Z)-7-[(1S,2S,3R,4R)-3-oct-5-enyl-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
SMILESCCC=CCCCC[C@@H]1[C@H](C/C=C\CCCC(=O)O)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C21H34O3/c1-2-3-4-5-6-9-12-17-18(20-16-15-19(17)24-20)13-10-7-8-11-14-21(22)23/h3-4,7,10,17-20H,2,5-6,8-9,11-16H2,1H3,(H,22,23)/b4-3?,10-7-/t17-,18+,19-,20+/m1/s1
InChIKeyDNNZOCCUTOOSOX-LPZUIYJZSA-N
XLogP5.51
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.50
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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)-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,3S,4S)-3-(2-hex-3-enylsulfanylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70482793
(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-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70352333
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
(Z)-7-[(1S,2S,3S,4R)-3-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 67875287
(Z)-7-[(1R,2R,3S,4S)-3-[4-(butylcarbamothioyloxy)butyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 88703109
(Z)-7-[(1S,2R,3R,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70454420
7-[(1S,2S,3R,4R)-3-hydroxy-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54510753
7-[(1S,2S,3S,4S)-3-hydroxy-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54510752
7-[(1R,2R,3S,4S)-3-(methylsulfinylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54220340
(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

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1S,2S,3R,4R)-3-oct-5-enyl-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1S,2S,3R,4R)-3-oct-5-enyl-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid (CID 70591622) is (Z)-7-[(1S,2S,3R,4R)-3-oct-5-enyl-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-oct-5-enyl-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1S,2S,3R,4R)-3-oct-5-enyl-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid is CCC=CCCCC[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-oct-5-enyl-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The InChIKey is DNNZOCCUTOOSOX-LPZUIYJZSA-N. The full InChI is InChI=1S/C21H34O3/c1-2-3-4-5-6-9-12-17-18(20-16-15-19(17)24-20)13-10-7-8-11-14-21(22)23/h3-4,7,10,17-20H,2,5-6,8-9,11-16H2,1H3,(H,22,23)/b4-3?,10-7-/t17-,18+,19-,20+/m1/s1.
What are the key properties of (Z)-7-[(1S,2S,3R,4R)-3-oct-5-enyl-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
(Z)-7-[(1S,2S,3R,4R)-3-oct-5-enyl-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid has a molecular weight of 334.50 g/mol, XLogP of 5.51, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1S,2S,3R,4R)-3-oct-5-enyl-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid is sourced from PubChem (CID 70591622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).