(Z)-7-[(3R,6S)-6-hydroxy-2-[(E)-oct-1-enyl]oxan-3-yl]hept-5-enoic acid

C20H34O4 — CID 174032676

IUPAC(Z)-7-[(3R,6S)-6-hydroxy-2-[(E)-oct-1-enyl]oxan-3-yl]hept-5-enoic acid
SMILESCCCCCC/C=C/C1O[C@H](O)CC[C@@H]1C/C=C\CCCC(=O)O
InChIInChI=1S/C20H34O4/c1-2-3-4-5-6-10-13-18-17(15-16-20(23)24-18)12-9-7-8-11-14-19(21)22/h7,9-10,13,17-18,20,23H,2-6,8,11-12,14-16H2,1H3,(H,21,22)/b9-7-,13-10+/t17-,18?,20-/m0/s1
InChIKeyNIXFHEFNSKYJBX-AAJNRHMYSA-N
MW338.49 g/mol
LogP4.83
Rot. Bonds12

About (Z)-7-[(3R,6S)-6-hydroxy-2-[(E)-oct-1-enyl]oxan-3-yl]hept-5-enoic acid

(Z)-7-[(3R,6S)-6-hydroxy-2-[(E)-oct-1-enyl]oxan-3-yl]hept-5-enoic acid (PubChem CID 174032676) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is (Z)-7-[(3R,6S)-6-hydroxy-2-[(E)-oct-1-enyl]oxan-3-yl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(3R,6S)-6-hydroxy-2-[(E)-oct-1-enyl]oxan-3-yl]hept-5-enoic acid
PubChem CID174032676
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Name(Z)-7-[(3R,6S)-6-hydroxy-2-[(E)-oct-1-enyl]oxan-3-yl]hept-5-enoic acid
SMILESCCCCCC/C=C/C1O[C@H](O)CC[C@@H]1C/C=C\CCCC(=O)O
InChIInChI=1S/C20H34O4/c1-2-3-4-5-6-10-13-18-17(15-16-20(23)24-18)12-9-7-8-11-14-19(21)22/h7,9-10,13,17-18,20,23H,2-6,8,11-12,14-16H2,1H3,(H,21,22)/b9-7-,13-10+/t17-,18?,20-/m0/s1
InChIKeyNIXFHEFNSKYJBX-AAJNRHMYSA-N
XLogP4.83
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.49
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (Z)-7-[(3R,6S)-6-hydroxy-2-[(E)-oct-1-enyl]oxan-3-yl]hept-5-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

(E)-7-[(1R,2S)-2-[(E)-oct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 21145257
(Z)-8-[(1R,2S,3R)-2-[(E)-hex-1-enyl]-3-hydroxycyclopentyl]oct-6-enoic acid
CID 143310807
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-non-1-enylcyclopentyl]hept-5-enoic acid
CID 54269454
(E)-10-(3-hexyloxiran-2-yl)dec-9-enoic acid
CID 6441745
(Z)-tetradec-5-enoic acid
CID 5312400
heptacos-5-enoic acid
CID 169277466
(Z)-tricos-5-enoic acid
CID 170849785
(Z)-13-[(2R,3S)-3-pentyloxiran-2-yl]tridec-5-enoic acid
CID 35026353
sodium;hydride;4-(3-tetradec-1-enyloxiran-2-yl)butanoic acid
CID 173420719
(Z)-7-[(2R,3R,4R,6S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoic acid
CID 129370144
(5E,9E,23E)-nonacosa-5,9,23-trienoic acid
CID 15613193
(5Z,9Z)-triaconta-5,9-dienoic acid
CID 14753662

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(3R,6S)-6-hydroxy-2-[(E)-oct-1-enyl]oxan-3-yl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(3R,6S)-6-hydroxy-2-[(E)-oct-1-enyl]oxan-3-yl]hept-5-enoic acid (CID 174032676) is (Z)-7-[(3R,6S)-6-hydroxy-2-[(E)-oct-1-enyl]oxan-3-yl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(3R,6S)-6-hydroxy-2-[(E)-oct-1-enyl]oxan-3-yl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(3R,6S)-6-hydroxy-2-[(E)-oct-1-enyl]oxan-3-yl]hept-5-enoic acid is CCCCCC/C=C/C1O[C@H](O)CC[C@@H]1C/C=C\CCCC(=O)O.
What is the InChIKey of (Z)-7-[(3R,6S)-6-hydroxy-2-[(E)-oct-1-enyl]oxan-3-yl]hept-5-enoic acid?
The InChIKey is NIXFHEFNSKYJBX-AAJNRHMYSA-N. The full InChI is InChI=1S/C20H34O4/c1-2-3-4-5-6-10-13-18-17(15-16-20(23)24-18)12-9-7-8-11-14-19(21)22/h7,9-10,13,17-18,20,23H,2-6,8,11-12,14-16H2,1H3,(H,21,22)/b9-7-,13-10+/t17-,18?,20-/m0/s1.
What are the key properties of (Z)-7-[(3R,6S)-6-hydroxy-2-[(E)-oct-1-enyl]oxan-3-yl]hept-5-enoic acid?
(Z)-7-[(3R,6S)-6-hydroxy-2-[(E)-oct-1-enyl]oxan-3-yl]hept-5-enoic acid has a molecular weight of 338.49 g/mol, XLogP of 4.83, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(3R,6S)-6-hydroxy-2-[(E)-oct-1-enyl]oxan-3-yl]hept-5-enoic acid is sourced from PubChem (CID 174032676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).