(5S)-5-[(1S,2R)-2-[(2E,6Z)-dodeca-2,6-dienoyl]-1-hydroxycyclopropyl]-5-hydroxypentanoic acid

C20H32O5 — CID 163114539

IUPAC(5S)-5-[(1S,2R)-2-[(2E,6Z)-dodeca-2,6-dienoyl]-1-hydroxycyclopropyl]-5-hydroxypentanoic acid
SMILESCCCCC/C=C\CC/C=C/C(=O)[C@@H]1C[C@@]1(O)[C@@H](O)CCCC(=O)O
InChIInChI=1S/C20H32O5/c1-2-3-4-5-6-7-8-9-10-12-17(21)16-15-20(16,25)18(22)13-11-14-19(23)24/h6-7,10,12,16,18,22,25H,2-5,8-9,11,13-15H2,1H3,(H,23,24)/b7-6-,12-10+/t16-,18-,20-/m0/s1
InChIKeyVPTLHKQYGVLNAO-DCTIKUNRSA-N
MW352.47 g/mol
LogP3.40
Rot. Bonds14

About (5S)-5-[(1S,2R)-2-[(2E,6Z)-dodeca-2,6-dienoyl]-1-hydroxycyclopropyl]-5-hydroxypentanoic acid

(5S)-5-[(1S,2R)-2-[(2E,6Z)-dodeca-2,6-dienoyl]-1-hydroxycyclopropyl]-5-hydroxypentanoic acid (PubChem CID 163114539) has the molecular formula C20H32O5 and a molecular weight of 352.47 g/mol. Its IUPAC name is (5S)-5-[(1S,2R)-2-[(2E,6Z)-dodeca-2,6-dienoyl]-1-hydroxycyclopropyl]-5-hydroxypentanoic acid.

Molecular Properties

Compound Name(5S)-5-[(1S,2R)-2-[(2E,6Z)-dodeca-2,6-dienoyl]-1-hydroxycyclopropyl]-5-hydroxypentanoic acid
PubChem CID163114539
Molecular FormulaC20H32O5
Molecular Weight352.47 g/mol
Exact Mass352.22
IUPAC Name(5S)-5-[(1S,2R)-2-[(2E,6Z)-dodeca-2,6-dienoyl]-1-hydroxycyclopropyl]-5-hydroxypentanoic acid
SMILESCCCCC/C=C\CC/C=C/C(=O)[C@@H]1C[C@@]1(O)[C@@H](O)CCCC(=O)O
InChIInChI=1S/C20H32O5/c1-2-3-4-5-6-7-8-9-10-12-17(21)16-15-20(16,25)18(22)13-11-14-19(23)24/h6-7,10,12,16,18,22,25H,2-5,8-9,11,13-15H2,1H3,(H,23,24)/b7-6-,12-10+/t16-,18-,20-/m0/s1
InChIKeyVPTLHKQYGVLNAO-DCTIKUNRSA-N
XLogP3.40
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5S)-5-[(1S,2R)-2-[(2E,6Z)-dodeca-2,6-dienoyl]-1-hydroxycyclopropyl]-5-hydroxypentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(1S,2R)-2-[(2E,6Z)-dodeca-2,6-dienoyl]-1-hydroxycyclopropyl]-5-hydroxypentanoic acid?
The IUPAC name of (5S)-5-[(1S,2R)-2-[(2E,6Z)-dodeca-2,6-dienoyl]-1-hydroxycyclopropyl]-5-hydroxypentanoic acid (CID 163114539) is (5S)-5-[(1S,2R)-2-[(2E,6Z)-dodeca-2,6-dienoyl]-1-hydroxycyclopropyl]-5-hydroxypentanoic acid.
What is the SMILES notation for (5S)-5-[(1S,2R)-2-[(2E,6Z)-dodeca-2,6-dienoyl]-1-hydroxycyclopropyl]-5-hydroxypentanoic acid?
The canonical SMILES for (5S)-5-[(1S,2R)-2-[(2E,6Z)-dodeca-2,6-dienoyl]-1-hydroxycyclopropyl]-5-hydroxypentanoic acid is CCCCC/C=C\CC/C=C/C(=O)[C@@H]1C[C@@]1(O)[C@@H](O)CCCC(=O)O.
What is the InChIKey of (5S)-5-[(1S,2R)-2-[(2E,6Z)-dodeca-2,6-dienoyl]-1-hydroxycyclopropyl]-5-hydroxypentanoic acid?
The InChIKey is VPTLHKQYGVLNAO-DCTIKUNRSA-N. The full InChI is InChI=1S/C20H32O5/c1-2-3-4-5-6-7-8-9-10-12-17(21)16-15-20(16,25)18(22)13-11-14-19(23)24/h6-7,10,12,16,18,22,25H,2-5,8-9,11,13-15H2,1H3,(H,23,24)/b7-6-,12-10+/t16-,18-,20-/m0/s1.
What are the key properties of (5S)-5-[(1S,2R)-2-[(2E,6Z)-dodeca-2,6-dienoyl]-1-hydroxycyclopropyl]-5-hydroxypentanoic acid?
(5S)-5-[(1S,2R)-2-[(2E,6Z)-dodeca-2,6-dienoyl]-1-hydroxycyclopropyl]-5-hydroxypentanoic acid has a molecular weight of 352.47 g/mol, XLogP of 3.40, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(1S,2R)-2-[(2E,6Z)-dodeca-2,6-dienoyl]-1-hydroxycyclopropyl]-5-hydroxypentanoic acid is sourced from PubChem (CID 163114539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).