[(4Z)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]methyl octanoate

C23H40O5 — CID 11795064

IUPAC[(4Z)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]methyl octanoate
SMILESCCCCCCCC(=O)OCC1(CO)C/C(=C/CC(C(C)C)C(C)C)C(=O)O1
InChIInChI=1S/C23H40O5/c1-6-7-8-9-10-11-21(25)27-16-23(15-24)14-19(22(26)28-23)12-13-20(17(2)3)18(4)5/h12,17-18,20,24H,6-11,13-16H2,1-5H3/b19-12-
InChIKeyZWSGCDVERATBCU-UNOMPAQXSA-N
MW396.57 g/mol
LogP4.81
Rot. Bonds13

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

[(4Z)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]methyl octanoate (PubChem CID 11795064) has the molecular formula C23H40O5 and a molecular weight of 396.57 g/mol. Its IUPAC name is [(4Z)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]methyl octanoate.

Molecular Properties

Compound Name[(4Z)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]methyl octanoate
PubChem CID11795064
Molecular FormulaC23H40O5
Molecular Weight396.57 g/mol
Exact Mass396.29
IUPAC Name[(4Z)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]methyl octanoate
SMILESCCCCCCCC(=O)OCC1(CO)C/C(=C/CC(C(C)C)C(C)C)C(=O)O1
InChIInChI=1S/C23H40O5/c1-6-7-8-9-10-11-21(25)27-16-23(15-24)14-19(22(26)28-23)12-13-20(17(2)3)18(4)5/h12,17-18,20,24H,6-11,13-16H2,1-5H3/b19-12-
InChIKeyZWSGCDVERATBCU-UNOMPAQXSA-N
XLogP4.81
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.57
LogP ≤ 54.81
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'}

Analyze [(4Z)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]methyl octanoate with MolForge

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Related Compounds

[(4E)-4-hexylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate
CID 5470621
[(4E)-4-(cyclohexylmethylidene)-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl heptanoate
CID 25052844
[(4Z)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-phenylbutanoate
CID 11646765
(3Z)-3-hexylidene-5,5-bis(hydroxymethyl)oxolan-2-one
CID 10537322
[(4Z)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-methylbenzoate
CID 44562097
[(4E)-4-(2-ethylhexylidene)-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl benzoate
CID 25052839
[(4E)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-(trifluoromethyl)benzoate
CID 25053332
[(4Z)-2-(hydroxymethyl)-5-oxo-4-[8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octylidene]oxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 118725644
[(4E)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl 4-phenylmethoxybenzoate
CID 11592238
[(3S)-3-(hydroxymethyl)-5-oxooxolan-3-yl]methyl tetradecanoate
CID 129364425
(3E)-5-(2,2-dimethylpropoxymethyl)-5-(hydroxymethyl)-3-[5-methyl-3-(2-methylpropyl)hexylidene]oxolan-2-one
CID 11624847
[5-oxo-2-(phenoxymethyl)oxolan-2-yl]methyl heptanoate
CID 155395454

Frequently Asked Questions

What is the IUPAC name of [(4Z)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]methyl octanoate?
The IUPAC name of [(4Z)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]methyl octanoate (CID 11795064) is [(4Z)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]methyl octanoate.
What is the SMILES notation for [(4Z)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]methyl octanoate?
The canonical SMILES for [(4Z)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]methyl octanoate is CCCCCCCC(=O)OCC1(CO)C/C(=C/CC(C(C)C)C(C)C)C(=O)O1.
What is the InChIKey of [(4Z)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]methyl octanoate?
The InChIKey is ZWSGCDVERATBCU-UNOMPAQXSA-N. The full InChI is InChI=1S/C23H40O5/c1-6-7-8-9-10-11-21(25)27-16-23(15-24)14-19(22(26)28-23)12-13-20(17(2)3)18(4)5/h12,17-18,20,24H,6-11,13-16H2,1-5H3/b19-12-.
What are the key properties of [(4Z)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]methyl octanoate?
[(4Z)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]methyl octanoate has a molecular weight of 396.57 g/mol, XLogP of 4.81, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4Z)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]methyl octanoate is sourced from PubChem (CID 11795064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).