1-[2-(3,3-dimethylcyclohexyl)propanoyloxy]propan-2-yl cyclopropanecarboxylate;2-[2-(3,3-dimethylcyclohexyl)propanoyloxy]propyl cyclopropanecarboxylate

C36H60O8 — CID 155227666

IUPAC1-[2-(3,3-dimethylcyclohexyl)propanoyloxy]propan-2-yl cyclopropanecarboxylate;2-[2-(3,3-dimethylcyclohexyl)propanoyloxy]propyl cyclopropanecarboxylate
SMILESCC(COC(=O)C(C)C1CCCC(C)(C)C1)OC(=O)C1CC1.CC(COC(=O)C1CC1)OC(=O)C(C)C1CCCC(C)(C)C1
InChIInChI=1S/2C18H30O4/c1-12(11-21-17(20)14-7-8-14)22-16(19)13(2)15-6-5-9-18(3,4)10-15;1-12(22-17(20)14-7-8-14)11-21-16(19)13(2)15-6-5-9-18(3,4)10-15/h2*12-15H,5-11H2,1-4H3
InChIKeyNYDVJHAOSHINHH-UHFFFAOYSA-N
MW620.87 g/mol
LogP7.45
Rot. Bonds12

About 1-[2-(3,3-dimethylcyclohexyl)propanoyloxy]propan-2-yl cyclopropanecarboxylate;2-[2-(3,3-dimethylcyclohexyl)propanoyloxy]propyl cyclopropanecarboxylate

1-[2-(3,3-dimethylcyclohexyl)propanoyloxy]propan-2-yl cyclopropanecarboxylate;2-[2-(3,3-dimethylcyclohexyl)propanoyloxy]propyl cyclopropanecarboxylate (PubChem CID 155227666) has the molecular formula C36H60O8 and a molecular weight of 620.87 g/mol. Its IUPAC name is 1-[2-(3,3-dimethylcyclohexyl)propanoyloxy]propan-2-yl cyclopropanecarboxylate;2-[2-(3,3-dimethylcyclohexyl)propanoyloxy]propyl cyclopropanecarboxylate.

Molecular Properties

Compound Name1-[2-(3,3-dimethylcyclohexyl)propanoyloxy]propan-2-yl cyclopropanecarboxylate;2-[2-(3,3-dimethylcyclohexyl)propanoyloxy]propyl cyclopropanecarboxylate
PubChem CID155227666
Molecular FormulaC36H60O8
Molecular Weight620.87 g/mol
Exact Mass620.43
IUPAC Name1-[2-(3,3-dimethylcyclohexyl)propanoyloxy]propan-2-yl cyclopropanecarboxylate;2-[2-(3,3-dimethylcyclohexyl)propanoyloxy]propyl cyclopropanecarboxylate
SMILESCC(COC(=O)C(C)C1CCCC(C)(C)C1)OC(=O)C1CC1.CC(COC(=O)C1CC1)OC(=O)C(C)C1CCCC(C)(C)C1
InChIInChI=1S/2C18H30O4/c1-12(11-21-17(20)14-7-8-14)22-16(19)13(2)15-6-5-9-18(3,4)10-15;1-12(22-17(20)14-7-8-14)11-21-16(19)13(2)15-6-5-9-18(3,4)10-15/h2*12-15H,5-11H2,1-4H3
InChIKeyNYDVJHAOSHINHH-UHFFFAOYSA-N
XLogP7.45
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.87
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3,3-dimethylcyclohexyl)propoxy]ethyl cyclopropanecarboxylate
CID 142609751
[4-(3,3-dimethylcyclohexyl)-2,2-dimethylpentyl] cyclopropanecarboxylate
CID 132575314
2-propanoyloxyethyl 2-(3,3-dimethylcyclohexyl)propanoate
CID 142609752
2-methylpropyl cyclopropanecarboxylate
CID 549520
ethyl 2-amino-2-(3,3-dimethylcyclohexyl)acetate
CID 142620521
2-O-benzyl 1-O-[2-[2-(3,3-dimethylcyclohexyl)propanoyloxy]ethyl] oxalate
CID 155238016
1-[1-(3,3-dimethylcyclohexyl)ethoxy]propan-2-one
CID 19809719
[(1R)-1-(3,3-dimethylcyclohexyl)ethyl] hex-3-enoate
CID 91213565
2-[1-(3,3-dimethylcyclopentyl)ethoxy]propyl propanoate
CID 19809722
3-[1-(3,3-dimethylcyclohexyl)ethoxy]propyl acetate
CID 155227677
3-(1-bromopropan-2-yl)-1,1-dimethylcyclohexane
CID 134862351
propan-2-yl cyclopropanecarboxylate
CID 550170

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,3-dimethylcyclohexyl)propanoyloxy]propan-2-yl cyclopropanecarboxylate;2-[2-(3,3-dimethylcyclohexyl)propanoyloxy]propyl cyclopropanecarboxylate?
The IUPAC name of 1-[2-(3,3-dimethylcyclohexyl)propanoyloxy]propan-2-yl cyclopropanecarboxylate;2-[2-(3,3-dimethylcyclohexyl)propanoyloxy]propyl cyclopropanecarboxylate (CID 155227666) is 1-[2-(3,3-dimethylcyclohexyl)propanoyloxy]propan-2-yl cyclopropanecarboxylate;2-[2-(3,3-dimethylcyclohexyl)propanoyloxy]propyl cyclopropanecarboxylate.
What is the SMILES notation for 1-[2-(3,3-dimethylcyclohexyl)propanoyloxy]propan-2-yl cyclopropanecarboxylate;2-[2-(3,3-dimethylcyclohexyl)propanoyloxy]propyl cyclopropanecarboxylate?
The canonical SMILES for 1-[2-(3,3-dimethylcyclohexyl)propanoyloxy]propan-2-yl cyclopropanecarboxylate;2-[2-(3,3-dimethylcyclohexyl)propanoyloxy]propyl cyclopropanecarboxylate is CC(COC(=O)C(C)C1CCCC(C)(C)C1)OC(=O)C1CC1.CC(COC(=O)C1CC1)OC(=O)C(C)C1CCCC(C)(C)C1.
What is the InChIKey of 1-[2-(3,3-dimethylcyclohexyl)propanoyloxy]propan-2-yl cyclopropanecarboxylate;2-[2-(3,3-dimethylcyclohexyl)propanoyloxy]propyl cyclopropanecarboxylate?
The InChIKey is NYDVJHAOSHINHH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H30O4/c1-12(11-21-17(20)14-7-8-14)22-16(19)13(2)15-6-5-9-18(3,4)10-15;1-12(22-17(20)14-7-8-14)11-21-16(19)13(2)15-6-5-9-18(3,4)10-15/h2*12-15H,5-11H2,1-4H3.
What are the key properties of 1-[2-(3,3-dimethylcyclohexyl)propanoyloxy]propan-2-yl cyclopropanecarboxylate;2-[2-(3,3-dimethylcyclohexyl)propanoyloxy]propyl cyclopropanecarboxylate?
1-[2-(3,3-dimethylcyclohexyl)propanoyloxy]propan-2-yl cyclopropanecarboxylate;2-[2-(3,3-dimethylcyclohexyl)propanoyloxy]propyl cyclopropanecarboxylate has a molecular weight of 620.87 g/mol, XLogP of 7.45, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,3-dimethylcyclohexyl)propanoyloxy]propan-2-yl cyclopropanecarboxylate;2-[2-(3,3-dimethylcyclohexyl)propanoyloxy]propyl cyclopropanecarboxylate is sourced from PubChem (CID 155227666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).