[(4Z)-2-(hydroxymethyl)-5-oxo-4-[8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octylidene]oxolan-2-yl]methyl 2,2-dimethylpropanoate

C31H52O5 — CID 118725644

IUPAC[(4Z)-2-(hydroxymethyl)-5-oxo-4-[8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octylidene]oxolan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCCCCCC1CC1CC1CC1CCCCCCC/C=C1/CC(CO)(COC(=O)C(C)(C)C)OC1=O
InChIInChI=1S/C31H52O5/c1-5-6-11-14-23-17-26(23)19-27-18-24(27)15-12-9-7-8-10-13-16-25-20-31(21-32,36-28(25)33)22-35-29(34)30(2,3)4/h16,23-24,26-27,32H,5-15,17-22H2,1-4H3/b25-16-
InChIKeySMOYJWUKHYTHIN-XYGWBWBKSA-N
MW504.75 g/mol
LogP7.15
Rot. Bonds17

About [(4Z)-2-(hydroxymethyl)-5-oxo-4-[8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octylidene]oxolan-2-yl]methyl 2,2-dimethylpropanoate

[(4Z)-2-(hydroxymethyl)-5-oxo-4-[8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octylidene]oxolan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 118725644) has the molecular formula C31H52O5 and a molecular weight of 504.75 g/mol. Its IUPAC name is [(4Z)-2-(hydroxymethyl)-5-oxo-4-[8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octylidene]oxolan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(4Z)-2-(hydroxymethyl)-5-oxo-4-[8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octylidene]oxolan-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID118725644
Molecular FormulaC31H52O5
Molecular Weight504.75 g/mol
Exact Mass504.38
IUPAC Name[(4Z)-2-(hydroxymethyl)-5-oxo-4-[8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octylidene]oxolan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCCCCCC1CC1CC1CC1CCCCCCC/C=C1/CC(CO)(COC(=O)C(C)(C)C)OC1=O
InChIInChI=1S/C31H52O5/c1-5-6-11-14-23-17-26(23)19-27-18-24(27)15-12-9-7-8-10-13-16-25-20-31(21-32,36-28(25)33)22-35-29(34)30(2,3)4/h16,23-24,26-27,32H,5-15,17-22H2,1-4H3/b25-16-
InChIKeySMOYJWUKHYTHIN-XYGWBWBKSA-N
XLogP7.15
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.75
LogP ≤ 57.15
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

[(4E)-4-(16-aminohexadecylidene)-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 46231270
[(4E)-2-(hydroxymethyl)-4-[8-(methoxymethoxy)octylidene]-5-oxooxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 46230973
(3Z)-3-hexylidene-5,5-bis(hydroxymethyl)oxolan-2-one
CID 10537322
[(4E)-4-hexylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate
CID 5470621
[(4Z)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-methylbenzoate
CID 44562097
[(4E)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-(trifluoromethyl)benzoate
CID 25053332
[(4Z)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-phenylbutanoate
CID 11646765
[(4Z)-2-(hydroxymethyl)-5-oxo-4-[[4-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 44561621
[(4E)-4-(cyclohexylmethylidene)-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl heptanoate
CID 25052844
[(2R,4Z)-4-[(Z)-octadec-9-enylidene]-5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl acetate
CID 10792237
[(4Z)-4-[(Z)-octadec-9-enylidene]-5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl acetate
CID 23256319
methyl (E)-3-[(2S,4Z)-2-(hydroxymethyl)-4-[(Z)-octadec-9-enylidene]-5-oxooxolan-2-yl]prop-2-enoate
CID 5470635

Frequently Asked Questions

What is the IUPAC name of [(4Z)-2-(hydroxymethyl)-5-oxo-4-[8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octylidene]oxolan-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(4Z)-2-(hydroxymethyl)-5-oxo-4-[8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octylidene]oxolan-2-yl]methyl 2,2-dimethylpropanoate (CID 118725644) is [(4Z)-2-(hydroxymethyl)-5-oxo-4-[8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octylidene]oxolan-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(4Z)-2-(hydroxymethyl)-5-oxo-4-[8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octylidene]oxolan-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(4Z)-2-(hydroxymethyl)-5-oxo-4-[8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octylidene]oxolan-2-yl]methyl 2,2-dimethylpropanoate is CCCCCC1CC1CC1CC1CCCCCCC/C=C1/CC(CO)(COC(=O)C(C)(C)C)OC1=O.
What is the InChIKey of [(4Z)-2-(hydroxymethyl)-5-oxo-4-[8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octylidene]oxolan-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is SMOYJWUKHYTHIN-XYGWBWBKSA-N. The full InChI is InChI=1S/C31H52O5/c1-5-6-11-14-23-17-26(23)19-27-18-24(27)15-12-9-7-8-10-13-16-25-20-31(21-32,36-28(25)33)22-35-29(34)30(2,3)4/h16,23-24,26-27,32H,5-15,17-22H2,1-4H3/b25-16-.
What are the key properties of [(4Z)-2-(hydroxymethyl)-5-oxo-4-[8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octylidene]oxolan-2-yl]methyl 2,2-dimethylpropanoate?
[(4Z)-2-(hydroxymethyl)-5-oxo-4-[8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octylidene]oxolan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 504.75 g/mol, XLogP of 7.15, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4Z)-2-(hydroxymethyl)-5-oxo-4-[8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octylidene]oxolan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 118725644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).