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

C25H44O5 — CID 5470622

IUPAC[(4Z)-4-decylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate
SMILESCCCCCCCCC/C=C1/CC(CO)(COC(=O)CC(C(C)C)C(C)C)OC1=O
InChIInChI=1S/C25H44O5/c1-6-7-8-9-10-11-12-13-14-21-16-25(17-26,30-24(21)28)18-29-23(27)15-22(19(2)3)20(4)5/h14,19-20,22,26H,6-13,15-18H2,1-5H3/b21-14-
InChIKeyCNIXVXXLFHNKNC-STZFKDTASA-N
MW424.62 g/mol
LogP5.59
Rot. Bonds15

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

[(4Z)-4-decylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate (PubChem CID 5470622) has the molecular formula C25H44O5 and a molecular weight of 424.62 g/mol. Its IUPAC name is [(4Z)-4-decylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate.

Molecular Properties

Compound Name[(4Z)-4-decylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate
PubChem CID5470622
Molecular FormulaC25H44O5
Molecular Weight424.62 g/mol
Exact Mass424.32
IUPAC Name[(4Z)-4-decylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate
SMILESCCCCCCCCC/C=C1/CC(CO)(COC(=O)CC(C(C)C)C(C)C)OC1=O
InChIInChI=1S/C25H44O5/c1-6-7-8-9-10-11-12-13-14-21-16-25(17-26,30-24(21)28)18-29-23(27)15-22(19(2)3)20(4)5/h14,19-20,22,26H,6-13,15-18H2,1-5H3/b21-14-
InChIKeyCNIXVXXLFHNKNC-STZFKDTASA-N
XLogP5.59
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.62
LogP ≤ 55.59
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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Related Compounds

(Z)-(2-(hydroxymethyl)-4-(3-isobutyl-5-methylhexylidene)-5-oxo-tetrahydrofuran-2-yl)methyl pivalate
CID 5471818
(E)-2-(2-(hydroxymethyl)-4-(3-isobutyl-5-methylhexylidene)-5-oxo-tetrahydrofuran-2-yl)ethyl pivalate
CID 6520576
[(4Z)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 3-methylbutanoate
CID 44425745
2,2-Dimethyl-propionic acid 2-hydroxymethyl-4-(3-isopropyl-4-methyl-pentylidene)-5-oxo-tetrahydro-furan-2-ylmethyl ester
CID 5470634
Acetic acid 2-hydroxymethyl-5-oxo-4-tetradec-(E)-ylidene-tetrahydro-furan-2-ylmethyl ester
CID 10452500
Acetic acid 2-hydroxymethyl-5-oxo-4-tetradecylidene-tetrahydro-furan-2-ylmethyl ester
CID 10643635
5-hydroxymethyl-3-[(E)-3-isobutyl-5-methylhexylidene]-5-(3-isopropyl-4-methyl-pentanoyloxymethyl)tetrahydro-2-furanone
CID 11026526
Butyric acid 2-hydroxymethyl-4-(3-isopropyl-4-methyl-pentylidene)-5-oxo-tetrahydro-furan-2-ylmethyl ester
CID 5470616
Hexanoic acid 2-hydroxymethyl-4-(3-isopropyl-4-methyl-pentylidene)-5-oxo-tetrahydro-furan-2-ylmethyl ester
CID 5470617
[(4E)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]methyl hexanoate
CID 5470618
Decanoic acid 2-hydroxymethyl-4-(3-isopropyl-4-methyl-pentylidene)-5-oxo-tetrahydro-furan-2-ylmethyl ester
CID 5470619
3-Isopropyl-4-methyl-pentanoic acid 4-hexylidene-2-hydroxymethyl-5-oxo-tetrahydro-furan-2-ylmethyl ester
CID 5470620

Frequently Asked Questions

What is the IUPAC name of [(4Z)-4-decylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate?
The IUPAC name of [(4Z)-4-decylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate (CID 5470622) is [(4Z)-4-decylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate.
What is the SMILES notation for [(4Z)-4-decylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate?
The canonical SMILES for [(4Z)-4-decylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate is CCCCCCCCC/C=C1/CC(CO)(COC(=O)CC(C(C)C)C(C)C)OC1=O.
What is the InChIKey of [(4Z)-4-decylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate?
The InChIKey is CNIXVXXLFHNKNC-STZFKDTASA-N. The full InChI is InChI=1S/C25H44O5/c1-6-7-8-9-10-11-12-13-14-21-16-25(17-26,30-24(21)28)18-29-23(27)15-22(19(2)3)20(4)5/h14,19-20,22,26H,6-13,15-18H2,1-5H3/b21-14-.
What are the key properties of [(4Z)-4-decylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate?
[(4Z)-4-decylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate has a molecular weight of 424.62 g/mol, XLogP of 5.59, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4Z)-4-decylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate is sourced from PubChem (CID 5470622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).