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

C21H38O5 — CID 10451826

IUPAC[(2S)-3-hydroxy-2-(4-methyl-3-propan-2-ylpent-2-enoyl)oxypropyl] 4-methyl-3-propan-2-ylpentanoate
SMILESCC(C)C(=CC(=O)O[C@@H](CO)COC(=O)CC(C(C)C)C(C)C)C(C)C
InChIInChI=1S/C21H38O5/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/h10,13-18,22H,9,11-12H2,1-8H3/t17-/m0/s1
InChIKeyOKIBGIFZZLLBIL-KRWDZBQOSA-N
MW370.53 g/mol
LogP3.99
Rot. Bonds11

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

[(2S)-3-hydroxy-2-(4-methyl-3-propan-2-ylpent-2-enoyl)oxypropyl] 4-methyl-3-propan-2-ylpentanoate (PubChem CID 10451826) has the molecular formula C21H38O5 and a molecular weight of 370.53 g/mol. Its IUPAC name is [(2S)-3-hydroxy-2-(4-methyl-3-propan-2-ylpent-2-enoyl)oxypropyl] 4-methyl-3-propan-2-ylpentanoate.

Molecular Properties

Compound Name[(2S)-3-hydroxy-2-(4-methyl-3-propan-2-ylpent-2-enoyl)oxypropyl] 4-methyl-3-propan-2-ylpentanoate
PubChem CID10451826
Molecular FormulaC21H38O5
Molecular Weight370.53 g/mol
Exact Mass370.27
IUPAC Name[(2S)-3-hydroxy-2-(4-methyl-3-propan-2-ylpent-2-enoyl)oxypropyl] 4-methyl-3-propan-2-ylpentanoate
SMILESCC(C)C(=CC(=O)O[C@@H](CO)COC(=O)CC(C(C)C)C(C)C)C(C)C
InChIInChI=1S/C21H38O5/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/h10,13-18,22H,9,11-12H2,1-8H3/t17-/m0/s1
InChIKeyOKIBGIFZZLLBIL-KRWDZBQOSA-N
XLogP3.99
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.53
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Butyric acid 2-hydroxymethyl-4-(3-isopropyl-4-methyl-pentylidene)-5-oxo-tetrahydro-furan-2-ylmethyl ester
CID 5470616
3-Isopropyl-4-methyl-pentanoic acid 2-hydroxymethyl-4-(3-isopropyl-4-methyl-pentylidene)-5-oxo-tetrahydro-furan-2-ylmethyl ester
CID 5470623
[(4E)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate
CID 5470624
[(4E)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]methyl butanoate
CID 6520132
3-Isopropyl-4-methyl-pentanoic acid 3-hydroxy-2-(3-methyl-but-2-enoyloxy)-propyl ester
CID 10087009
3-Isopropyl-4-methyl-pentanoic acid 3-hydroxymethyl-4-(3-methyl-butylidene)-5-oxo-tetrahydro-furan-2-ylmethyl ester
CID 10316132
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-pentanoic acid 4-butylidene-2-hydroxymethyl-5-oxo-tetrahydro-furan-2-ylmethyl ester
CID 10664884
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-isopropyl-4-methyl-pent-2-enoyloxy)-ethyl ester
CID 10761551

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-ylpentanoate?
The IUPAC name of [(2S)-3-hydroxy-2-(4-methyl-3-propan-2-ylpent-2-enoyl)oxypropyl] 4-methyl-3-propan-2-ylpentanoate (CID 10451826) is [(2S)-3-hydroxy-2-(4-methyl-3-propan-2-ylpent-2-enoyl)oxypropyl] 4-methyl-3-propan-2-ylpentanoate.
What is the SMILES notation for [(2S)-3-hydroxy-2-(4-methyl-3-propan-2-ylpent-2-enoyl)oxypropyl] 4-methyl-3-propan-2-ylpentanoate?
The canonical SMILES for [(2S)-3-hydroxy-2-(4-methyl-3-propan-2-ylpent-2-enoyl)oxypropyl] 4-methyl-3-propan-2-ylpentanoate is CC(C)C(=CC(=O)O[C@@H](CO)COC(=O)CC(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-ylpentanoate?
The InChIKey is OKIBGIFZZLLBIL-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H38O5/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/h10,13-18,22H,9,11-12H2,1-8H3/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-ylpentanoate?
[(2S)-3-hydroxy-2-(4-methyl-3-propan-2-ylpent-2-enoyl)oxypropyl] 4-methyl-3-propan-2-ylpentanoate has a molecular weight of 370.53 g/mol, XLogP of 3.99, 11 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-ylpentanoate is sourced from PubChem (CID 10451826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).