methyl (2E)-2-(3,3-dimethylcyclohexylidene)acetate

C11H18O2 — CID 6504883

IUPACmethyl (2E)-2-(3,3-dimethylcyclohexylidene)acetate
SMILESCOC(=O)/C=C1\CCCC(C)(C)C1
InChIInChI=1S/C11H18O2/c1-11(2)6-4-5-9(8-11)7-10(12)13-3/h7H,4-6,8H2,1-3H3/b9-7+
InChIKeyCOTFKVCHGYBTDB-VQHVLOKHSA-N
MW182.26 g/mol
LogP2.69
Rot. Bonds1

About methyl (2E)-2-(3,3-dimethylcyclohexylidene)acetate

methyl (2E)-2-(3,3-dimethylcyclohexylidene)acetate (PubChem CID 6504883) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is methyl (2E)-2-(3,3-dimethylcyclohexylidene)acetate.

Molecular Properties

Compound Namemethyl (2E)-2-(3,3-dimethylcyclohexylidene)acetate
PubChem CID6504883
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Namemethyl (2E)-2-(3,3-dimethylcyclohexylidene)acetate
SMILESCOC(=O)/C=C1\CCCC(C)(C)C1
InChIInChI=1S/C11H18O2/c1-11(2)6-4-5-9(8-11)7-10(12)13-3/h7H,4-6,8H2,1-3H3/b9-7+
InChIKeyCOTFKVCHGYBTDB-VQHVLOKHSA-N
XLogP2.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Methyl retinoate
CID 5378821
methyl (2E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trienoate
CID 88669812
Ethyl retinoate
CID 6505370
Ccris 7934
CID 6437322
Acetic acid, (2-isopropenylcyclopentylidene)-, methyl ester
CID 5374717
methyl (E)-3-methyl-5-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]pent-2-enoate
CID 11043181
methyl (2E,4E,6E,8E,10E,12E,14E,16E)-2,6,11,15-tetramethyl-17-(2,6,6-trimethylcyclohexen-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaenoate
CID 6504513
Methyl 3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enoate
CID 85321333
Acetic acid, (3,3-dimethylcyclohexylidene)-, ethyl ester, (2E)-
CID 6428758
Acetic acid, (3,3-dimethylcyclohexylidene)-, methyl ester, (2Z)-
CID 6438293
2-(4,4-Dimethylcyclohexylidene)acetic acid
CID 64417026
methyl (2E,4E,6Z,8E)-6-fluoro-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 90673581

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-(3,3-dimethylcyclohexylidene)acetate?
The IUPAC name of methyl (2E)-2-(3,3-dimethylcyclohexylidene)acetate (CID 6504883) is methyl (2E)-2-(3,3-dimethylcyclohexylidene)acetate.
What is the SMILES notation for methyl (2E)-2-(3,3-dimethylcyclohexylidene)acetate?
The canonical SMILES for methyl (2E)-2-(3,3-dimethylcyclohexylidene)acetate is COC(=O)/C=C1\CCCC(C)(C)C1.
What is the InChIKey of methyl (2E)-2-(3,3-dimethylcyclohexylidene)acetate?
The InChIKey is COTFKVCHGYBTDB-VQHVLOKHSA-N. The full InChI is InChI=1S/C11H18O2/c1-11(2)6-4-5-9(8-11)7-10(12)13-3/h7H,4-6,8H2,1-3H3/b9-7+.
What are the key properties of methyl (2E)-2-(3,3-dimethylcyclohexylidene)acetate?
methyl (2E)-2-(3,3-dimethylcyclohexylidene)acetate has a molecular weight of 182.26 g/mol, XLogP of 2.69, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-(3,3-dimethylcyclohexylidene)acetate is sourced from PubChem (CID 6504883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).