methyl 4-(cyclohexen-1-ylmethoxy)but-2-ynoate

C12H16O3 — CID 11333257

IUPACmethyl 4-(cyclohexen-1-ylmethoxy)but-2-ynoate
SMILESCOC(=O)C#CCOCC1=CCCCC1
InChIInChI=1S/C12H16O3/c1-14-12(13)8-5-9-15-10-11-6-3-2-4-7-11/h6H,2-4,7,9-10H2,1H3
InChIKeyFDUUSULGKVVSGT-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.68
Rot. Bonds3

About methyl 4-(cyclohexen-1-ylmethoxy)but-2-ynoate

methyl 4-(cyclohexen-1-ylmethoxy)but-2-ynoate (PubChem CID 11333257) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is methyl 4-(cyclohexen-1-ylmethoxy)but-2-ynoate.

Molecular Properties

Compound Namemethyl 4-(cyclohexen-1-ylmethoxy)but-2-ynoate
PubChem CID11333257
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Namemethyl 4-(cyclohexen-1-ylmethoxy)but-2-ynoate
SMILESCOC(=O)C#CCOCC1=CCCCC1
InChIInChI=1S/C12H16O3/c1-14-12(13)8-5-9-15-10-11-6-3-2-4-7-11/h6H,2-4,7,9-10H2,1H3
InChIKeyFDUUSULGKVVSGT-UHFFFAOYSA-N
XLogP1.68
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

Perillyl acetate
CID 61780
p-Mentha-1,8(10)-dien-9-yl acetate
CID 61781
2-Cyclohexen-1-ol, 3-methyl-, acetate
CID 3018590
Z-7H-5-Dehydro-4-oxofarnesen-11,13-carbolactone
CID 163184532
1-Cyclopentene-1-methanol, acetate
CID 6452882
(E)-Linifolone
CID 163184533
2-Methyl-cyclohex-2-en-1-yl acetate
CID 12635158
[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate
CID 5325829
1,8(10)-p-Menthadien-9-yl propanoate
CID 91748405
2H-Pyran-2-one, 5,6-dihydro-4-(2,3-dimethyl-2-buten-1-yl)-
CID 535261
[(1S)-2-methylcyclohex-2-en-1-yl] acetate
CID 5325693
E-8-Methyl-7-dodecen-1-ol acetate
CID 5363227

Frequently Asked Questions

What is the IUPAC name of methyl 4-(cyclohexen-1-ylmethoxy)but-2-ynoate?
The IUPAC name of methyl 4-(cyclohexen-1-ylmethoxy)but-2-ynoate (CID 11333257) is methyl 4-(cyclohexen-1-ylmethoxy)but-2-ynoate.
What is the SMILES notation for methyl 4-(cyclohexen-1-ylmethoxy)but-2-ynoate?
The canonical SMILES for methyl 4-(cyclohexen-1-ylmethoxy)but-2-ynoate is COC(=O)C#CCOCC1=CCCCC1.
What is the InChIKey of methyl 4-(cyclohexen-1-ylmethoxy)but-2-ynoate?
The InChIKey is FDUUSULGKVVSGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-14-12(13)8-5-9-15-10-11-6-3-2-4-7-11/h6H,2-4,7,9-10H2,1H3.
What are the key properties of methyl 4-(cyclohexen-1-ylmethoxy)but-2-ynoate?
methyl 4-(cyclohexen-1-ylmethoxy)but-2-ynoate has a molecular weight of 208.26 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(cyclohexen-1-ylmethoxy)but-2-ynoate is sourced from PubChem (CID 11333257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).