trans-methyl (1R,2R)-2-propa-1,2-dienylcyclohexane-1-carboxylate

C11H16O2 — CID 134963567

IUPACtrans-methyl (1R,2R)-2-propa-1,2-dienylcyclohexane-1-carboxylate
SMILESC=C=C[C@H]1CCCC[C@H]1C(=O)OC
InChIInChI=1S/C11H16O2/c1-3-6-9-7-4-5-8-10(9)11(12)13-2/h6,9-10H,1,4-5,7-8H2,2H3/t9-,10+/m0/s1
InChIKeyRCPURKLZNXQJGP-VHSXEESVSA-N
MW180.25 g/mol
LogP2.31
Rot. Bonds2

About trans-methyl (1R,2R)-2-propa-1,2-dienylcyclohexane-1-carboxylate

trans-methyl (1R,2R)-2-propa-1,2-dienylcyclohexane-1-carboxylate (PubChem CID 134963567) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is trans-methyl (1R,2R)-2-propa-1,2-dienylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1R,2R)-2-propa-1,2-dienylcyclohexane-1-carboxylate
PubChem CID134963567
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Nametrans-methyl (1R,2R)-2-propa-1,2-dienylcyclohexane-1-carboxylate
SMILESC=C=C[C@H]1CCCC[C@H]1C(=O)OC
InChIInChI=1S/C11H16O2/c1-3-6-9-7-4-5-8-10(9)11(12)13-2/h6,9-10H,1,4-5,7-8H2,2H3/t9-,10+/m0/s1
InChIKeyRCPURKLZNXQJGP-VHSXEESVSA-N
XLogP2.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Cyclohexanecarboxylic acid, 2,2-dimethyl-6-methylene-, methyl ester
CID 11095260
Ethyl 4-methylidenecyclohexane-1-carboxylate
CID 15151435
Methyl 3-methylidenecyclohexane-1-carboxylate
CID 85855833
2-Methyl-cyclohexanecarboxylic acid methyl ester
CID 13173840
cis-methyl (1S,2R)-2-methylcyclohexane-1-carboxylate
CID 13173841
Methyl 1-allylcyclohexanecarboxylate
CID 10932067
Ethyl (2-methylidenecyclohexyl)acetate
CID 12679490
Methyl cis-2-methylcyclohexanecarboxylate
CID 111313
Ethyl 2-(4-methylenecyclohexyl)acetate
CID 11095257
Ethyl 3-methylidenecyclohexane-1-carboxylate
CID 11819423
Methyl trans-2-methylcyclohexanecarboxylate
CID 111312
trans-methyl (1S,2S)-2-methylcyclohexane-1-carboxylate
CID 21118765

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1R,2R)-2-propa-1,2-dienylcyclohexane-1-carboxylate?
The IUPAC name of trans-methyl (1R,2R)-2-propa-1,2-dienylcyclohexane-1-carboxylate (CID 134963567) is trans-methyl (1R,2R)-2-propa-1,2-dienylcyclohexane-1-carboxylate.
What is the SMILES notation for trans-methyl (1R,2R)-2-propa-1,2-dienylcyclohexane-1-carboxylate?
The canonical SMILES for trans-methyl (1R,2R)-2-propa-1,2-dienylcyclohexane-1-carboxylate is C=C=C[C@H]1CCCC[C@H]1C(=O)OC.
What is the InChIKey of trans-methyl (1R,2R)-2-propa-1,2-dienylcyclohexane-1-carboxylate?
The InChIKey is RCPURKLZNXQJGP-VHSXEESVSA-N. The full InChI is InChI=1S/C11H16O2/c1-3-6-9-7-4-5-8-10(9)11(12)13-2/h6,9-10H,1,4-5,7-8H2,2H3/t9-,10+/m0/s1.
What are the key properties of trans-methyl (1R,2R)-2-propa-1,2-dienylcyclohexane-1-carboxylate?
trans-methyl (1R,2R)-2-propa-1,2-dienylcyclohexane-1-carboxylate has a molecular weight of 180.25 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1R,2R)-2-propa-1,2-dienylcyclohexane-1-carboxylate is sourced from PubChem (CID 134963567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).