(2,2-dimethyl-3-methylidenecyclobutyl)methyl acetate;[2,2-dimethyl-3-(3-oxobut-1-enylidene)cyclobutyl]methyl acetate;(2,2-dimethyl-3-propa-1,2-dienylcyclobutyl)methyl acetate;formaldehyde

C36H54O8 — CID 159231121

IUPAC(2,2-dimethyl-3-methylidenecyclobutyl)methyl acetate;[2,2-dimethyl-3-(3-oxobut-1-enylidene)cyclobutyl]methyl acetate;(2,2-dimethyl-3-propa-1,2-dienylcyclobutyl)methyl acetate;formaldehyde
SMILESC=C1CC(COC(C)=O)C1(C)C.C=C=CC1CC(COC(C)=O)C1(C)C.C=O.CC(=O)C=C=C1CC(COC(C)=O)C1(C)C
InChIInChI=1S/C13H18O3.C12H18O2.C10H16O2.CH2O/c1-9(14)5-6-11-7-12(13(11,3)4)8-16-10(2)15;1-5-6-10-7-11(12(10,3)4)8-14-9(2)13;1-7-5-9(10(7,3)4)6-12-8(2)11;1-2/h5,12H,7-8H2,1-4H3;6,10-11H,1,7-8H2,2-4H3;9H,1,5-6H2,2-4H3;1H2
InChIKeyKSXHDLQADJLVJQ-UHFFFAOYSA-N
MW614.82 g/mol
LogP6.79
Rot. Bonds8

About (2,2-dimethyl-3-methylidenecyclobutyl)methyl acetate;[2,2-dimethyl-3-(3-oxobut-1-enylidene)cyclobutyl]methyl acetate;(2,2-dimethyl-3-propa-1,2-dienylcyclobutyl)methyl acetate;formaldehyde

(2,2-dimethyl-3-methylidenecyclobutyl)methyl acetate;[2,2-dimethyl-3-(3-oxobut-1-enylidene)cyclobutyl]methyl acetate;(2,2-dimethyl-3-propa-1,2-dienylcyclobutyl)methyl acetate;formaldehyde (PubChem CID 159231121) has the molecular formula C36H54O8 and a molecular weight of 614.82 g/mol. Its IUPAC name is (2,2-dimethyl-3-methylidenecyclobutyl)methyl acetate;[2,2-dimethyl-3-(3-oxobut-1-enylidene)cyclobutyl]methyl acetate;(2,2-dimethyl-3-propa-1,2-dienylcyclobutyl)methyl acetate;formaldehyde.

Molecular Properties

Compound Name(2,2-dimethyl-3-methylidenecyclobutyl)methyl acetate;[2,2-dimethyl-3-(3-oxobut-1-enylidene)cyclobutyl]methyl acetate;(2,2-dimethyl-3-propa-1,2-dienylcyclobutyl)methyl acetate;formaldehyde
PubChem CID159231121
Molecular FormulaC36H54O8
Molecular Weight614.82 g/mol
Exact Mass614.38
IUPAC Name(2,2-dimethyl-3-methylidenecyclobutyl)methyl acetate;[2,2-dimethyl-3-(3-oxobut-1-enylidene)cyclobutyl]methyl acetate;(2,2-dimethyl-3-propa-1,2-dienylcyclobutyl)methyl acetate;formaldehyde
SMILESC=C1CC(COC(C)=O)C1(C)C.C=C=CC1CC(COC(C)=O)C1(C)C.C=O.CC(=O)C=C=C1CC(COC(C)=O)C1(C)C
InChIInChI=1S/C13H18O3.C12H18O2.C10H16O2.CH2O/c1-9(14)5-6-11-7-12(13(11,3)4)8-16-10(2)15;1-5-6-10-7-11(12(10,3)4)8-14-9(2)13;1-7-5-9(10(7,3)4)6-12-8(2)11;1-2/h5,12H,7-8H2,1-4H3;6,10-11H,1,7-8H2,2-4H3;9H,1,5-6H2,2-4H3;1H2
InChIKeyKSXHDLQADJLVJQ-UHFFFAOYSA-N
XLogP6.79
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.82
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2,2-dimethyl-3-propa-1,2-dienylcyclobutyl)methoxymethylbenzene
CID 155766116
[(3Z)-3-(1-acetyloxypropan-2-ylidene)-2,2-dimethylcyclobutyl]methyl acetate
CID 155766065
[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]methyl acetate
CID 101036086
(3-bromo-2,2-dimethyl-6-methylidenecyclohexyl)methyl acetate
CID 101240124
[3-(methoxymethylidene)-2,2-dimethylcyclobutyl]methyl methyl carbonate
CID 159663240
2-[(1S,3S)-3-formyl-2,2-dimethylcyclobutyl]acetic acid
CID 100961637
(2-methylidene-3-oxocyclobutyl)methyl acetate
CID 22467018
[(2S,3S)-3-methyl-3-pent-4-enyloxiran-2-yl]methyl acetate
CID 57205835
[(2E)-6-hydroxynona-2,7,8-trienyl] acetate
CID 102303603
(2,2,3,4-tetramethylcyclopent-3-en-1-yl)methyl 2-methylpropanoate
CID 162705349
[2-hydroxy-2-(3-methylidenecyclobutyl)ethyl] acetate
CID 167727019
[(2R,3R)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]methyl acetate
CID 12624048

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-3-methylidenecyclobutyl)methyl acetate;[2,2-dimethyl-3-(3-oxobut-1-enylidene)cyclobutyl]methyl acetate;(2,2-dimethyl-3-propa-1,2-dienylcyclobutyl)methyl acetate;formaldehyde?
The IUPAC name of (2,2-dimethyl-3-methylidenecyclobutyl)methyl acetate;[2,2-dimethyl-3-(3-oxobut-1-enylidene)cyclobutyl]methyl acetate;(2,2-dimethyl-3-propa-1,2-dienylcyclobutyl)methyl acetate;formaldehyde (CID 159231121) is (2,2-dimethyl-3-methylidenecyclobutyl)methyl acetate;[2,2-dimethyl-3-(3-oxobut-1-enylidene)cyclobutyl]methyl acetate;(2,2-dimethyl-3-propa-1,2-dienylcyclobutyl)methyl acetate;formaldehyde.
What is the SMILES notation for (2,2-dimethyl-3-methylidenecyclobutyl)methyl acetate;[2,2-dimethyl-3-(3-oxobut-1-enylidene)cyclobutyl]methyl acetate;(2,2-dimethyl-3-propa-1,2-dienylcyclobutyl)methyl acetate;formaldehyde?
The canonical SMILES for (2,2-dimethyl-3-methylidenecyclobutyl)methyl acetate;[2,2-dimethyl-3-(3-oxobut-1-enylidene)cyclobutyl]methyl acetate;(2,2-dimethyl-3-propa-1,2-dienylcyclobutyl)methyl acetate;formaldehyde is C=C1CC(COC(C)=O)C1(C)C.C=C=CC1CC(COC(C)=O)C1(C)C.C=O.CC(=O)C=C=C1CC(COC(C)=O)C1(C)C.
What is the InChIKey of (2,2-dimethyl-3-methylidenecyclobutyl)methyl acetate;[2,2-dimethyl-3-(3-oxobut-1-enylidene)cyclobutyl]methyl acetate;(2,2-dimethyl-3-propa-1,2-dienylcyclobutyl)methyl acetate;formaldehyde?
The InChIKey is KSXHDLQADJLVJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3.C12H18O2.C10H16O2.CH2O/c1-9(14)5-6-11-7-12(13(11,3)4)8-16-10(2)15;1-5-6-10-7-11(12(10,3)4)8-14-9(2)13;1-7-5-9(10(7,3)4)6-12-8(2)11;1-2/h5,12H,7-8H2,1-4H3;6,10-11H,1,7-8H2,2-4H3;9H,1,5-6H2,2-4H3;1H2.
What are the key properties of (2,2-dimethyl-3-methylidenecyclobutyl)methyl acetate;[2,2-dimethyl-3-(3-oxobut-1-enylidene)cyclobutyl]methyl acetate;(2,2-dimethyl-3-propa-1,2-dienylcyclobutyl)methyl acetate;formaldehyde?
(2,2-dimethyl-3-methylidenecyclobutyl)methyl acetate;[2,2-dimethyl-3-(3-oxobut-1-enylidene)cyclobutyl]methyl acetate;(2,2-dimethyl-3-propa-1,2-dienylcyclobutyl)methyl acetate;formaldehyde has a molecular weight of 614.82 g/mol, XLogP of 6.79, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-3-methylidenecyclobutyl)methyl acetate;[2,2-dimethyl-3-(3-oxobut-1-enylidene)cyclobutyl]methyl acetate;(2,2-dimethyl-3-propa-1,2-dienylcyclobutyl)methyl acetate;formaldehyde is sourced from PubChem (CID 159231121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).