(2E,5R)-5-[2-(2-butyl-1,3-dioxolan-2-yl)propan-2-yl]-2-(hydroxymethylidene)cyclohexan-1-one

C17H28O4 — CID 134231832

IUPAC(2E,5R)-5-[2-(2-butyl-1,3-dioxolan-2-yl)propan-2-yl]-2-(hydroxymethylidene)cyclohexan-1-one
SMILESCCCCC1(C(C)(C)[C@@H]2CC/C(=C\O)C(=O)C2)OCCO1
InChIInChI=1S/C17H28O4/c1-4-5-8-17(20-9-10-21-17)16(2,3)14-7-6-13(12-18)15(19)11-14/h12,14,18H,4-11H2,1-3H3/b13-12+/t14-/m1/s1
InChIKeyGVEJUHKHCFSJAA-XTZCOPOCSA-N
MW296.41 g/mol
LogP3.76
Rot. Bonds5

About (2E,5R)-5-[2-(2-butyl-1,3-dioxolan-2-yl)propan-2-yl]-2-(hydroxymethylidene)cyclohexan-1-one

(2E,5R)-5-[2-(2-butyl-1,3-dioxolan-2-yl)propan-2-yl]-2-(hydroxymethylidene)cyclohexan-1-one (PubChem CID 134231832) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is (2E,5R)-5-[2-(2-butyl-1,3-dioxolan-2-yl)propan-2-yl]-2-(hydroxymethylidene)cyclohexan-1-one.

Molecular Properties

Compound Name(2E,5R)-5-[2-(2-butyl-1,3-dioxolan-2-yl)propan-2-yl]-2-(hydroxymethylidene)cyclohexan-1-one
PubChem CID134231832
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Name(2E,5R)-5-[2-(2-butyl-1,3-dioxolan-2-yl)propan-2-yl]-2-(hydroxymethylidene)cyclohexan-1-one
SMILESCCCCC1(C(C)(C)[C@@H]2CC/C(=C\O)C(=O)C2)OCCO1
InChIInChI=1S/C17H28O4/c1-4-5-8-17(20-9-10-21-17)16(2,3)14-7-6-13(12-18)15(19)11-14/h12,14,18H,4-11H2,1-3H3/b13-12+/t14-/m1/s1
InChIKeyGVEJUHKHCFSJAA-XTZCOPOCSA-N
XLogP3.76
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E,5R)-5-[2-(2-butyl-1,3-dioxolan-2-yl)propan-2-yl]-2-(methoxymethylidene)cyclohexan-1-one
CID 154967046
(2Z)-4-tert-butyl-2-(hydroxymethylidene)cyclohexan-1-one
CID 70548170
(2E)-5-tert-butyl-2-hydroxyiminocyclohexan-1-one
CID 10702610
5-hexyl-3-(hydroxymethylidene)oxolan-2-one
CID 71385518
(2E)-4-tert-butyl-2-(ethoxymethylidene)cyclohexan-1-one
CID 178195039
(2S)-2-butyl-2-(hydroxymethyl)cyclobutan-1-one
CID 15156308
3-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]cyclopentan-1-one
CID 144503975
2-[(2-butyl-1,3-dioxolan-2-yl)methylidene]butanoic acid
CID 70631028
cis-(2S,4R)-4-tert-butyl-2-(hydroxymethyl)cyclohexan-1-one
CID 98617812
2-(4-methylidenecyclohexyl)propan-2-yl pentanoate
CID 535144
decane;1,4-dioxaspiro[4.5]decan-8-ylmethanol
CID 162007927
(3E)-3-(hydroxymethylidene)-5-propyloxolan-2-one
CID 45083163

Frequently Asked Questions

What is the IUPAC name of (2E,5R)-5-[2-(2-butyl-1,3-dioxolan-2-yl)propan-2-yl]-2-(hydroxymethylidene)cyclohexan-1-one?
The IUPAC name of (2E,5R)-5-[2-(2-butyl-1,3-dioxolan-2-yl)propan-2-yl]-2-(hydroxymethylidene)cyclohexan-1-one (CID 134231832) is (2E,5R)-5-[2-(2-butyl-1,3-dioxolan-2-yl)propan-2-yl]-2-(hydroxymethylidene)cyclohexan-1-one.
What is the SMILES notation for (2E,5R)-5-[2-(2-butyl-1,3-dioxolan-2-yl)propan-2-yl]-2-(hydroxymethylidene)cyclohexan-1-one?
The canonical SMILES for (2E,5R)-5-[2-(2-butyl-1,3-dioxolan-2-yl)propan-2-yl]-2-(hydroxymethylidene)cyclohexan-1-one is CCCCC1(C(C)(C)[C@@H]2CC/C(=C\O)C(=O)C2)OCCO1.
What is the InChIKey of (2E,5R)-5-[2-(2-butyl-1,3-dioxolan-2-yl)propan-2-yl]-2-(hydroxymethylidene)cyclohexan-1-one?
The InChIKey is GVEJUHKHCFSJAA-XTZCOPOCSA-N. The full InChI is InChI=1S/C17H28O4/c1-4-5-8-17(20-9-10-21-17)16(2,3)14-7-6-13(12-18)15(19)11-14/h12,14,18H,4-11H2,1-3H3/b13-12+/t14-/m1/s1.
What are the key properties of (2E,5R)-5-[2-(2-butyl-1,3-dioxolan-2-yl)propan-2-yl]-2-(hydroxymethylidene)cyclohexan-1-one?
(2E,5R)-5-[2-(2-butyl-1,3-dioxolan-2-yl)propan-2-yl]-2-(hydroxymethylidene)cyclohexan-1-one has a molecular weight of 296.41 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5R)-5-[2-(2-butyl-1,3-dioxolan-2-yl)propan-2-yl]-2-(hydroxymethylidene)cyclohexan-1-one is sourced from PubChem (CID 134231832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).