(1-dodecyl-2-methylcyclopropyl) 2,2-dimethylpropanoate

C21H40O2 — CID 90836532

IUPAC(1-dodecyl-2-methylcyclopropyl) 2,2-dimethylpropanoate
SMILESCCCCCCCCCCCCC1(OC(=O)C(C)(C)C)CC1C
InChIInChI=1S/C21H40O2/c1-6-7-8-9-10-11-12-13-14-15-16-21(17-18(21)2)23-19(22)20(3,4)5/h18H,6-17H2,1-5H3
InChIKeyDRXHIRMPNADDMP-UHFFFAOYSA-N
MW324.55 g/mol
LogP6.67
Rot. Bonds12

About (1-dodecyl-2-methylcyclopropyl) 2,2-dimethylpropanoate

(1-dodecyl-2-methylcyclopropyl) 2,2-dimethylpropanoate (PubChem CID 90836532) has the molecular formula C21H40O2 and a molecular weight of 324.55 g/mol. Its IUPAC name is (1-dodecyl-2-methylcyclopropyl) 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(1-dodecyl-2-methylcyclopropyl) 2,2-dimethylpropanoate
PubChem CID90836532
Molecular FormulaC21H40O2
Molecular Weight324.55 g/mol
Exact Mass324.30
IUPAC Name(1-dodecyl-2-methylcyclopropyl) 2,2-dimethylpropanoate
SMILESCCCCCCCCCCCCC1(OC(=O)C(C)(C)C)CC1C
InChIInChI=1S/C21H40O2/c1-6-7-8-9-10-11-12-13-14-15-16-21(17-18(21)2)23-19(22)20(3,4)5/h18H,6-17H2,1-5H3
InChIKeyDRXHIRMPNADDMP-UHFFFAOYSA-N
XLogP6.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.55
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-heptyl-2-methylcyclopropane-1-carboxylic acid
CID 70266688
heptadecyl 2,2-dimethylpropanoate
CID 568514
undecyl 2,2-dimethylpropanoate;hydrochloride
CID 174740380
(3-octyldioxiran-3-yl) 2,2-ditert-butylpentanoate
CID 141352062
2-ethyl-1-hexadecylcyclopropane-1-carboxylic acid
CID 57080968
(1-pentylcyclopentyl) 2,2-dimethylbutanoate
CID 118933720
[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]methyl 2,2-dimethylpropanoate
CID 10001749
(8-butyl-8-tricyclo[5.2.1.02,6]decanyl) 2-ethyl-2,4-dimethylpentanoate
CID 144994512
2-bromo-1,1-dihexylcyclopropane
CID 71500159
2-ethyl-1-(2-ethyl-1-heptylcyclobutyl)oxy-1-heptylcyclobutane
CID 57242261
2-ethyl-1-hexylcyclopropan-1-ol
CID 85299282
hexyl 1-tert-butyl-2-methylcyclobutane-1-carboxylate
CID 67522932

Frequently Asked Questions

What is the IUPAC name of (1-dodecyl-2-methylcyclopropyl) 2,2-dimethylpropanoate?
The IUPAC name of (1-dodecyl-2-methylcyclopropyl) 2,2-dimethylpropanoate (CID 90836532) is (1-dodecyl-2-methylcyclopropyl) 2,2-dimethylpropanoate.
What is the SMILES notation for (1-dodecyl-2-methylcyclopropyl) 2,2-dimethylpropanoate?
The canonical SMILES for (1-dodecyl-2-methylcyclopropyl) 2,2-dimethylpropanoate is CCCCCCCCCCCCC1(OC(=O)C(C)(C)C)CC1C.
What is the InChIKey of (1-dodecyl-2-methylcyclopropyl) 2,2-dimethylpropanoate?
The InChIKey is DRXHIRMPNADDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O2/c1-6-7-8-9-10-11-12-13-14-15-16-21(17-18(21)2)23-19(22)20(3,4)5/h18H,6-17H2,1-5H3.
What are the key properties of (1-dodecyl-2-methylcyclopropyl) 2,2-dimethylpropanoate?
(1-dodecyl-2-methylcyclopropyl) 2,2-dimethylpropanoate has a molecular weight of 324.55 g/mol, XLogP of 6.67, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-dodecyl-2-methylcyclopropyl) 2,2-dimethylpropanoate is sourced from PubChem (CID 90836532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).