[(4Z)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,4,6-tri(propan-2-yl)benzoate

C29H44O5 — CID 25053714

IUPAC[(4Z)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,4,6-tri(propan-2-yl)benzoate
SMILESCCCCCC/C=C1/CC(CO)(COC(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)OC1=O
InChIInChI=1S/C29H44O5/c1-8-9-10-11-12-13-22-16-29(17-30,34-27(22)31)18-33-28(32)26-24(20(4)5)14-23(19(2)3)15-25(26)21(6)7/h13-15,19-21,30H,8-12,16-18H2,1-7H3/b22-13-
InChIKeyLVZRLEYPGJSWRL-XKZIYDEJSA-N
MW472.67 g/mol
LogP6.79
Rot. Bonds12

About [(4Z)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,4,6-tri(propan-2-yl)benzoate

[(4Z)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,4,6-tri(propan-2-yl)benzoate (PubChem CID 25053714) has the molecular formula C29H44O5 and a molecular weight of 472.67 g/mol. Its IUPAC name is [(4Z)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,4,6-tri(propan-2-yl)benzoate.

Molecular Properties

Compound Name[(4Z)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,4,6-tri(propan-2-yl)benzoate
PubChem CID25053714
Molecular FormulaC29H44O5
Molecular Weight472.67 g/mol
Exact Mass472.32
IUPAC Name[(4Z)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,4,6-tri(propan-2-yl)benzoate
SMILESCCCCCC/C=C1/CC(CO)(COC(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)OC1=O
InChIInChI=1S/C29H44O5/c1-8-9-10-11-12-13-22-16-29(17-30,34-27(22)31)18-33-28(32)26-24(20(4)5)14-23(19(2)3)15-25(26)21(6)7/h13-15,19-21,30H,8-12,16-18H2,1-7H3/b22-13-
InChIKeyLVZRLEYPGJSWRL-XKZIYDEJSA-N
XLogP6.79
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.67
LogP ≤ 56.79
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-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,4,6-tri(propan-2-yl)benzoate?
The IUPAC name of [(4Z)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,4,6-tri(propan-2-yl)benzoate (CID 25053714) is [(4Z)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,4,6-tri(propan-2-yl)benzoate.
What is the SMILES notation for [(4Z)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,4,6-tri(propan-2-yl)benzoate?
The canonical SMILES for [(4Z)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,4,6-tri(propan-2-yl)benzoate is CCCCCC/C=C1/CC(CO)(COC(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)OC1=O.
What is the InChIKey of [(4Z)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,4,6-tri(propan-2-yl)benzoate?
The InChIKey is LVZRLEYPGJSWRL-XKZIYDEJSA-N. The full InChI is InChI=1S/C29H44O5/c1-8-9-10-11-12-13-22-16-29(17-30,34-27(22)31)18-33-28(32)26-24(20(4)5)14-23(19(2)3)15-25(26)21(6)7/h13-15,19-21,30H,8-12,16-18H2,1-7H3/b22-13-.
What are the key properties of [(4Z)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,4,6-tri(propan-2-yl)benzoate?
[(4Z)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,4,6-tri(propan-2-yl)benzoate has a molecular weight of 472.67 g/mol, XLogP of 6.79, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4Z)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,4,6-tri(propan-2-yl)benzoate is sourced from PubChem (CID 25053714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).