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

C18H30O4 — CID 154967046

IUPAC(2E,5R)-5-[2-(2-butyl-1,3-dioxolan-2-yl)propan-2-yl]-2-(methoxymethylidene)cyclohexan-1-one
SMILESCCCCC1(C(C)(C)[C@@H]2CC/C(=C\OC)C(=O)C2)OCCO1
InChIInChI=1S/C18H30O4/c1-5-6-9-18(21-10-11-22-18)17(2,3)15-8-7-14(13-20-4)16(19)12-15/h13,15H,5-12H2,1-4H3/b14-13+/t15-/m1/s1
InChIKeyCJAMDLZNUSFTQC-SZGUKTLCSA-N
MW310.43 g/mol
LogP3.85
Rot. Bonds6

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

(2E,5R)-5-[2-(2-butyl-1,3-dioxolan-2-yl)propan-2-yl]-2-(methoxymethylidene)cyclohexan-1-one (PubChem CID 154967046) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is (2E,5R)-5-[2-(2-butyl-1,3-dioxolan-2-yl)propan-2-yl]-2-(methoxymethylidene)cyclohexan-1-one.

Molecular Properties

Compound Name(2E,5R)-5-[2-(2-butyl-1,3-dioxolan-2-yl)propan-2-yl]-2-(methoxymethylidene)cyclohexan-1-one
PubChem CID154967046
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Name(2E,5R)-5-[2-(2-butyl-1,3-dioxolan-2-yl)propan-2-yl]-2-(methoxymethylidene)cyclohexan-1-one
SMILESCCCCC1(C(C)(C)[C@@H]2CC/C(=C\OC)C(=O)C2)OCCO1
InChIInChI=1S/C18H30O4/c1-5-6-9-18(21-10-11-22-18)17(2,3)15-8-7-14(13-20-4)16(19)12-15/h13,15H,5-12H2,1-4H3/b14-13+/t15-/m1/s1
InChIKeyCJAMDLZNUSFTQC-SZGUKTLCSA-N
XLogP3.85
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-(hydroxymethylidene)cyclohexan-1-one
CID 134231832
(2E)-4-tert-butyl-2-(ethoxymethylidene)cyclohexan-1-one
CID 178195039
(2'E,4'aS,8'aS)-2'-(methoxymethylidene)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,6'-4,4a,7,8-tetrahydro-3H-naphthalene]-1'-one
CID 154967058
4-ethyl-2-(methoxymethylidene)-4-methylcyclohexan-1-one
CID 123674093
3-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]cyclopentan-1-one
CID 144503975
(2Z)-4-tert-butyl-2-(hydroxymethylidene)cyclohexan-1-one
CID 70548170
(2E)-5-tert-butyl-2-hydroxyiminocyclohexan-1-one
CID 10702610
2-(4-methylidenecyclohexyl)propan-2-yl pentanoate
CID 535144
(2S,3S,4aR,8aR)-6-butyl-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-7-one
CID 11300988
2-[(5-tert-butyl-2-oxocyclohexyl)methyl]decanal
CID 10853318
5-tert-butyl-3-ethylcyclohexane-1,2-dione
CID 146741917
5-tert-butyl-2-methylidenecyclohexan-1-one;ethene
CID 170948504

Frequently Asked Questions

What is the IUPAC name of (2E,5R)-5-[2-(2-butyl-1,3-dioxolan-2-yl)propan-2-yl]-2-(methoxymethylidene)cyclohexan-1-one?
The IUPAC name of (2E,5R)-5-[2-(2-butyl-1,3-dioxolan-2-yl)propan-2-yl]-2-(methoxymethylidene)cyclohexan-1-one (CID 154967046) is (2E,5R)-5-[2-(2-butyl-1,3-dioxolan-2-yl)propan-2-yl]-2-(methoxymethylidene)cyclohexan-1-one.
What is the SMILES notation for (2E,5R)-5-[2-(2-butyl-1,3-dioxolan-2-yl)propan-2-yl]-2-(methoxymethylidene)cyclohexan-1-one?
The canonical SMILES for (2E,5R)-5-[2-(2-butyl-1,3-dioxolan-2-yl)propan-2-yl]-2-(methoxymethylidene)cyclohexan-1-one is CCCCC1(C(C)(C)[C@@H]2CC/C(=C\OC)C(=O)C2)OCCO1.
What is the InChIKey of (2E,5R)-5-[2-(2-butyl-1,3-dioxolan-2-yl)propan-2-yl]-2-(methoxymethylidene)cyclohexan-1-one?
The InChIKey is CJAMDLZNUSFTQC-SZGUKTLCSA-N. The full InChI is InChI=1S/C18H30O4/c1-5-6-9-18(21-10-11-22-18)17(2,3)15-8-7-14(13-20-4)16(19)12-15/h13,15H,5-12H2,1-4H3/b14-13+/t15-/m1/s1.
What are the key properties of (2E,5R)-5-[2-(2-butyl-1,3-dioxolan-2-yl)propan-2-yl]-2-(methoxymethylidene)cyclohexan-1-one?
(2E,5R)-5-[2-(2-butyl-1,3-dioxolan-2-yl)propan-2-yl]-2-(methoxymethylidene)cyclohexan-1-one has a molecular weight of 310.43 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 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-(methoxymethylidene)cyclohexan-1-one is sourced from PubChem (CID 154967046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).