7-[(1R,4R,5R,6R)-6-oct-2-enyl-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid

C20H32O4 — CID 88845484

IUPAC7-[(1R,4R,5R,6R)-6-oct-2-enyl-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
SMILESCCCCCC=CC[C@@H]1[C@@H](CC=CCCCC(=O)O)[C@H]2C[C@H]1OO2
InChIInChI=1S/C20H32O4/c1-2-3-4-5-6-9-12-16-17(19-15-18(16)23-24-19)13-10-7-8-11-14-20(21)22/h6-7,9-10,16-19H,2-5,8,11-15H2,1H3,(H,21,22)/t16-,17-,18-,19-/m1/s1
InChIKeyOWXYXQVPPSHHJN-NCXUSEDFSA-N
MW336.47 g/mol
LogP5.05
Rot. Bonds12

About 7-[(1R,4R,5R,6R)-6-oct-2-enyl-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid

7-[(1R,4R,5R,6R)-6-oct-2-enyl-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid (PubChem CID 88845484) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is 7-[(1R,4R,5R,6R)-6-oct-2-enyl-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[(1R,4R,5R,6R)-6-oct-2-enyl-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
PubChem CID88845484
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name7-[(1R,4R,5R,6R)-6-oct-2-enyl-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
SMILESCCCCCC=CC[C@@H]1[C@@H](CC=CCCCC(=O)O)[C@H]2C[C@H]1OO2
InChIInChI=1S/C20H32O4/c1-2-3-4-5-6-9-12-16-17(19-15-18(16)23-24-19)13-10-7-8-11-14-20(21)22/h6-7,9-10,16-19H,2-5,8,11-15H2,1H3,(H,21,22)/t16-,17-,18-,19-/m1/s1
InChIKeyOWXYXQVPPSHHJN-NCXUSEDFSA-N
XLogP5.05
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.47
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-7-[(1S,4R,5R,6R)-6-[(E)-3-oxooct-1-enyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
CID 6443615
7-[6-(3-hydroperoxyoct-1-enyl)-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
CID 4958
(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)-tetradec-5-enoic acid
CID 5312400
heptacos-5-enoic acid
CID 169277466
(Z)-tricos-5-enoic acid
CID 170849785
(Z)-7-[(1S,2R,3R,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70454420
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-non-1-enylcyclopentyl]hept-5-enoic acid
CID 54269454
(Z)-7-[(1R,2R,3S,4S)-3-(hexylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70509114
(Z)-7-[(1R,2R,3S,4S)-3-(4-pentylsulfonylbutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70508809
(5E,9E)-triaconta-5,9-dienoic acid
CID 14753661
(5Z,9Z)-heptacosa-5,9-dienoic acid
CID 44567153

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,4R,5R,6R)-6-oct-2-enyl-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid?
The IUPAC name of 7-[(1R,4R,5R,6R)-6-oct-2-enyl-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid (CID 88845484) is 7-[(1R,4R,5R,6R)-6-oct-2-enyl-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid.
What is the SMILES notation for 7-[(1R,4R,5R,6R)-6-oct-2-enyl-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid?
The canonical SMILES for 7-[(1R,4R,5R,6R)-6-oct-2-enyl-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid is CCCCCC=CC[C@@H]1[C@@H](CC=CCCCC(=O)O)[C@H]2C[C@H]1OO2.
What is the InChIKey of 7-[(1R,4R,5R,6R)-6-oct-2-enyl-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid?
The InChIKey is OWXYXQVPPSHHJN-NCXUSEDFSA-N. The full InChI is InChI=1S/C20H32O4/c1-2-3-4-5-6-9-12-16-17(19-15-18(16)23-24-19)13-10-7-8-11-14-20(21)22/h6-7,9-10,16-19H,2-5,8,11-15H2,1H3,(H,21,22)/t16-,17-,18-,19-/m1/s1.
What are the key properties of 7-[(1R,4R,5R,6R)-6-oct-2-enyl-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid?
7-[(1R,4R,5R,6R)-6-oct-2-enyl-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid has a molecular weight of 336.47 g/mol, XLogP of 5.05, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,4R,5R,6R)-6-oct-2-enyl-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid is sourced from PubChem (CID 88845484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).