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

C20H32O3 — CID 102278603

IUPAC(E)-7-[(1S,2R,5S)-2-hydroxy-5-[(E)-oct-2-enyl]cyclopent-3-en-1-yl]hept-5-enoic acid
SMILESCCCCC/C=C/C[C@H]1C=C[C@@H](O)[C@H]1C/C=C/CCCC(=O)O
InChIInChI=1S/C20H32O3/c1-2-3-4-5-6-9-12-17-15-16-19(21)18(17)13-10-7-8-11-14-20(22)23/h6-7,9-10,15-19,21H,2-5,8,11-14H2,1H3,(H,22,23)/b9-6+,10-7+/t17-,18-,19+/m0/s1
InChIKeyNTPKKOGHQHUCBJ-MFNRIFHYSA-N
MW320.47 g/mol
LogP4.88
Rot. Bonds12

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

(E)-7-[(1S,2R,5S)-2-hydroxy-5-[(E)-oct-2-enyl]cyclopent-3-en-1-yl]hept-5-enoic acid (PubChem CID 102278603) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is (E)-7-[(1S,2R,5S)-2-hydroxy-5-[(E)-oct-2-enyl]cyclopent-3-en-1-yl]hept-5-enoic acid.

Molecular Properties

Compound Name(E)-7-[(1S,2R,5S)-2-hydroxy-5-[(E)-oct-2-enyl]cyclopent-3-en-1-yl]hept-5-enoic acid
PubChem CID102278603
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name(E)-7-[(1S,2R,5S)-2-hydroxy-5-[(E)-oct-2-enyl]cyclopent-3-en-1-yl]hept-5-enoic acid
SMILESCCCCC/C=C/C[C@H]1C=C[C@@H](O)[C@H]1C/C=C/CCCC(=O)O
InChIInChI=1S/C20H32O3/c1-2-3-4-5-6-9-12-17-15-16-19(21)18(17)13-10-7-8-11-14-20(22)23/h6-7,9-10,15-19,21H,2-5,8,11-14H2,1H3,(H,22,23)/b9-6+,10-7+/t17-,18-,19+/m0/s1
InChIKeyNTPKKOGHQHUCBJ-MFNRIFHYSA-N
XLogP4.88
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

7-[(2S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-hydroxycyclopent-3-en-1-yl]hept-5-enoic acid
CID 91230175
9-[6-(8-carboxyoctyl)-4-hexyl-5-oct-2-enylcyclohex-2-en-1-yl]nonanoic acid
CID 139890900
(Z)-7-[(2S,3R)-3-[(2Z,5E)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoic acid
CID 124511242
(5E,8E)-10-[(2S,3R)-3-[(E)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoic acid
CID 11609450
hydrogen peroxide;icosa-5,8,11,14-tetraenoic acid
CID 173088002
(5Z,8E,11E,14Z)-icosa-5,8,11,14-tetraenoic acid
CID 122652036
(5Z,8Z,11Z,14Z)-(1113C)icosa-5,8,11,14-tetraenoic acid
CID 101342439
hydrogen peroxide;(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid
CID 87473865
(5E,8E,14E)-icosa-5,8,14-trienoic acid
CID 6439516
(Z)-tricos-5-enoic acid
CID 170849785
(Z)-tetradec-5-enoic acid
CID 5312400
heptacos-5-enoic acid
CID 169277466

Frequently Asked Questions

What is the IUPAC name of (E)-7-[(1S,2R,5S)-2-hydroxy-5-[(E)-oct-2-enyl]cyclopent-3-en-1-yl]hept-5-enoic acid?
The IUPAC name of (E)-7-[(1S,2R,5S)-2-hydroxy-5-[(E)-oct-2-enyl]cyclopent-3-en-1-yl]hept-5-enoic acid (CID 102278603) is (E)-7-[(1S,2R,5S)-2-hydroxy-5-[(E)-oct-2-enyl]cyclopent-3-en-1-yl]hept-5-enoic acid.
What is the SMILES notation for (E)-7-[(1S,2R,5S)-2-hydroxy-5-[(E)-oct-2-enyl]cyclopent-3-en-1-yl]hept-5-enoic acid?
The canonical SMILES for (E)-7-[(1S,2R,5S)-2-hydroxy-5-[(E)-oct-2-enyl]cyclopent-3-en-1-yl]hept-5-enoic acid is CCCCC/C=C/C[C@H]1C=C[C@@H](O)[C@H]1C/C=C/CCCC(=O)O.
What is the InChIKey of (E)-7-[(1S,2R,5S)-2-hydroxy-5-[(E)-oct-2-enyl]cyclopent-3-en-1-yl]hept-5-enoic acid?
The InChIKey is NTPKKOGHQHUCBJ-MFNRIFHYSA-N. The full InChI is InChI=1S/C20H32O3/c1-2-3-4-5-6-9-12-17-15-16-19(21)18(17)13-10-7-8-11-14-20(22)23/h6-7,9-10,15-19,21H,2-5,8,11-14H2,1H3,(H,22,23)/b9-6+,10-7+/t17-,18-,19+/m0/s1.
What are the key properties of (E)-7-[(1S,2R,5S)-2-hydroxy-5-[(E)-oct-2-enyl]cyclopent-3-en-1-yl]hept-5-enoic acid?
(E)-7-[(1S,2R,5S)-2-hydroxy-5-[(E)-oct-2-enyl]cyclopent-3-en-1-yl]hept-5-enoic acid has a molecular weight of 320.47 g/mol, XLogP of 4.88, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[(1S,2R,5S)-2-hydroxy-5-[(E)-oct-2-enyl]cyclopent-3-en-1-yl]hept-5-enoic acid is sourced from PubChem (CID 102278603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).