[(4Z)-4-hexylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate

C21H36O5 — CID 5470620

IUPAC[(4Z)-4-hexylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate
SMILESCCCCC/C=C1/CC(CO)(COC(=O)CC(C(C)C)C(C)C)OC1=O
InChIInChI=1S/C21H36O5/c1-6-7-8-9-10-17-12-21(13-22,26-20(17)24)14-25-19(23)11-18(15(2)3)16(4)5/h10,15-16,18,22H,6-9,11-14H2,1-5H3/b17-10-
InChIKeySJBCBDAKOWZLGU-YVLHZVERSA-N
MW368.51 g/mol
LogP4.03
Rot. Bonds11

About [(4Z)-4-hexylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate

[(4Z)-4-hexylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate (PubChem CID 5470620) has the molecular formula C21H36O5 and a molecular weight of 368.51 g/mol. Its IUPAC name is [(4Z)-4-hexylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate.

Molecular Properties

Compound Name[(4Z)-4-hexylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate
PubChem CID5470620
Molecular FormulaC21H36O5
Molecular Weight368.51 g/mol
Exact Mass368.26
IUPAC Name[(4Z)-4-hexylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate
SMILESCCCCC/C=C1/CC(CO)(COC(=O)CC(C(C)C)C(C)C)OC1=O
InChIInChI=1S/C21H36O5/c1-6-7-8-9-10-17-12-21(13-22,26-20(17)24)14-25-19(23)11-18(15(2)3)16(4)5/h10,15-16,18,22H,6-9,11-14H2,1-5H3/b17-10-
InChIKeySJBCBDAKOWZLGU-YVLHZVERSA-N
XLogP4.03
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.51
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4Z)-4-hexylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate?
The IUPAC name of [(4Z)-4-hexylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate (CID 5470620) is [(4Z)-4-hexylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate.
What is the SMILES notation for [(4Z)-4-hexylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate?
The canonical SMILES for [(4Z)-4-hexylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate is CCCCC/C=C1/CC(CO)(COC(=O)CC(C(C)C)C(C)C)OC1=O.
What is the InChIKey of [(4Z)-4-hexylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate?
The InChIKey is SJBCBDAKOWZLGU-YVLHZVERSA-N. The full InChI is InChI=1S/C21H36O5/c1-6-7-8-9-10-17-12-21(13-22,26-20(17)24)14-25-19(23)11-18(15(2)3)16(4)5/h10,15-16,18,22H,6-9,11-14H2,1-5H3/b17-10-.
What are the key properties of [(4Z)-4-hexylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate?
[(4Z)-4-hexylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate has a molecular weight of 368.51 g/mol, XLogP of 4.03, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4Z)-4-hexylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate is sourced from PubChem (CID 5470620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).