[(2S)-3-hydroxy-2-(4-methyl-3-propan-2-ylpent-2-enoyl)oxypropyl] 4-methyl-3-propan-2-ylpent-2-enoate

C21H36O5 — CID 10761551

IUPAC[(2S)-3-hydroxy-2-(4-methyl-3-propan-2-ylpent-2-enoyl)oxypropyl] 4-methyl-3-propan-2-ylpent-2-enoate
SMILESCC(C)C(=CC(=O)OC[C@H](CO)OC(=O)C=C(C(C)C)C(C)C)C(C)C
InChIInChI=1S/C21H36O5/c1-13(2)18(14(3)4)9-20(23)25-12-17(11-22)26-21(24)10-19(15(5)6)16(7)8/h9-10,13-17,22H,11-12H2,1-8H3/t17-/m0/s1
InChIKeyFVPQUMQNPLVYQV-KRWDZBQOSA-N
MW368.51 g/mol
LogP3.91
Rot. Bonds10

About [(2S)-3-hydroxy-2-(4-methyl-3-propan-2-ylpent-2-enoyl)oxypropyl] 4-methyl-3-propan-2-ylpent-2-enoate

[(2S)-3-hydroxy-2-(4-methyl-3-propan-2-ylpent-2-enoyl)oxypropyl] 4-methyl-3-propan-2-ylpent-2-enoate (PubChem CID 10761551) has the molecular formula C21H36O5 and a molecular weight of 368.51 g/mol. Its IUPAC name is [(2S)-3-hydroxy-2-(4-methyl-3-propan-2-ylpent-2-enoyl)oxypropyl] 4-methyl-3-propan-2-ylpent-2-enoate.

Molecular Properties

Compound Name[(2S)-3-hydroxy-2-(4-methyl-3-propan-2-ylpent-2-enoyl)oxypropyl] 4-methyl-3-propan-2-ylpent-2-enoate
PubChem CID10761551
Molecular FormulaC21H36O5
Molecular Weight368.51 g/mol
Exact Mass368.26
IUPAC Name[(2S)-3-hydroxy-2-(4-methyl-3-propan-2-ylpent-2-enoyl)oxypropyl] 4-methyl-3-propan-2-ylpent-2-enoate
SMILESCC(C)C(=CC(=O)OC[C@H](CO)OC(=O)C=C(C(C)C)C(C)C)C(C)C
InChIInChI=1S/C21H36O5/c1-13(2)18(14(3)4)9-20(23)25-12-17(11-22)26-21(24)10-19(15(5)6)16(7)8/h9-10,13-17,22H,11-12H2,1-8H3/t17-/m0/s1
InChIKeyFVPQUMQNPLVYQV-KRWDZBQOSA-N
XLogP3.91
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.51
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2S)-3-hydroxy-2-(4-methyl-3-propan-2-ylpent-2-enoyl)oxypropyl] 4-methyl-3-propan-2-ylpent-2-enoate with MolForge

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

Launch Full Analysis

Related Compounds

3-Isopropyl-4-methyl-pent-2-enoic acid 1-hydroxymethyl-2-(3-isopropyl-4-methyl-pentanoyloxy)-ethyl ester
CID 10451826
3-Isopropyl-4-methyl-pent-2-enoic acid 3-hydroxy-2-(3-methyl-but-2-enoyloxy)-propyl ester
CID 10519195
3-Isopropyl-4-methyl-pent-2-enoic acid 1-hydroxymethyl-2-(3-methyl-butyryloxy)-ethyl ester
CID 10615186
3-Isopropyl-4-methyl-pent-2-enoic acid 3-hydroxy-2-(3-isopropyl-4-methyl-pentanoyloxy)-propyl ester
CID 10678150
3-Isopropyl-4-methyl-pent-2-enoic acid 3-hydroxy-2-(3-methyl-butyryloxy)-propyl ester
CID 10686747
3-Isopropyl-4-methyl-pent-2-enoic acid 1-hydroxymethyl-2-(3-methyl-but-2-enoyloxy)-ethyl ester
CID 10852594
Chaxalactin C
CID 54671553
[(2S)-3-acetyloxy-2-hydroxypropyl] (2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoate
CID 21588864
[(2S)-2-acetyloxy-3-hydroxypropyl] (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate
CID 100972442
Atacamycin A
CID 56834469
Koshikalide
CID 139585071
Atacamycin B
CID 56834470

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-hydroxy-2-(4-methyl-3-propan-2-ylpent-2-enoyl)oxypropyl] 4-methyl-3-propan-2-ylpent-2-enoate?
The IUPAC name of [(2S)-3-hydroxy-2-(4-methyl-3-propan-2-ylpent-2-enoyl)oxypropyl] 4-methyl-3-propan-2-ylpent-2-enoate (CID 10761551) is [(2S)-3-hydroxy-2-(4-methyl-3-propan-2-ylpent-2-enoyl)oxypropyl] 4-methyl-3-propan-2-ylpent-2-enoate.
What is the SMILES notation for [(2S)-3-hydroxy-2-(4-methyl-3-propan-2-ylpent-2-enoyl)oxypropyl] 4-methyl-3-propan-2-ylpent-2-enoate?
The canonical SMILES for [(2S)-3-hydroxy-2-(4-methyl-3-propan-2-ylpent-2-enoyl)oxypropyl] 4-methyl-3-propan-2-ylpent-2-enoate is CC(C)C(=CC(=O)OC[C@H](CO)OC(=O)C=C(C(C)C)C(C)C)C(C)C.
What is the InChIKey of [(2S)-3-hydroxy-2-(4-methyl-3-propan-2-ylpent-2-enoyl)oxypropyl] 4-methyl-3-propan-2-ylpent-2-enoate?
The InChIKey is FVPQUMQNPLVYQV-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H36O5/c1-13(2)18(14(3)4)9-20(23)25-12-17(11-22)26-21(24)10-19(15(5)6)16(7)8/h9-10,13-17,22H,11-12H2,1-8H3/t17-/m0/s1.
What are the key properties of [(2S)-3-hydroxy-2-(4-methyl-3-propan-2-ylpent-2-enoyl)oxypropyl] 4-methyl-3-propan-2-ylpent-2-enoate?
[(2S)-3-hydroxy-2-(4-methyl-3-propan-2-ylpent-2-enoyl)oxypropyl] 4-methyl-3-propan-2-ylpent-2-enoate has a molecular weight of 368.51 g/mol, XLogP of 3.91, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-hydroxy-2-(4-methyl-3-propan-2-ylpent-2-enoyl)oxypropyl] 4-methyl-3-propan-2-ylpent-2-enoate is sourced from PubChem (CID 10761551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).