hexa-1,4-diyn-3-yl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate

C16H20O2 — CID 12911439

IUPAChexa-1,4-diyn-3-yl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
SMILESC#CC(C#CC)OC(=O)C1C(C=C(C)C)C1(C)C
InChIInChI=1S/C16H20O2/c1-7-9-12(8-2)18-15(17)14-13(10-11(3)4)16(14,5)6/h2,10,12-14H,1,3-6H3
InChIKeyHWKDCPYSFVGRGQ-UHFFFAOYSA-N
MW244.33 g/mol
LogP2.79
Rot. Bonds3

About hexa-1,4-diyn-3-yl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate

hexa-1,4-diyn-3-yl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate (PubChem CID 12911439) has the molecular formula C16H20O2 and a molecular weight of 244.33 g/mol. Its IUPAC name is hexa-1,4-diyn-3-yl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Namehexa-1,4-diyn-3-yl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
PubChem CID12911439
Molecular FormulaC16H20O2
Molecular Weight244.33 g/mol
Exact Mass244.15
IUPAC Namehexa-1,4-diyn-3-yl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
SMILESC#CC(C#CC)OC(=O)C1C(C=C(C)C)C1(C)C
InChIInChI=1S/C16H20O2/c1-7-9-12(8-2)18-15(17)14-13(10-11(3)4)16(14,5)6/h2,10,12-14H,1,3-6H3
InChIKeyHWKDCPYSFVGRGQ-UHFFFAOYSA-N
XLogP2.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

octa-1,4-diyn-3-yl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 12911441
[(E)-4-methylhept-4-en-1-yn-3-yl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 6434488
(2-methyl-1-phenylhex-1-en-4-yn-3-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 70571331
trans-[(2S)-1-amino-1-oxopropan-2-yl] (1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 33324534
cis-methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 10965156
cyano 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate;hydrobromide
CID 174384447
cyano 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate;hydrochloride
CID 174278895
trans-ethyl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 719276
3-(2,2-dimethyl-3-propan-2-yloxycarbonylcyclopropyl)-2-methylprop-2-enoic acid
CID 66896847
cyano 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate;hydrazine
CID 174386643
(6-cyclohex-2-en-1-yl-4-methylhex-4-en-1-yn-3-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 54367597
prop-2-ynyl 2,2-dimethyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylate
CID 23158604

Frequently Asked Questions

What is the IUPAC name of hexa-1,4-diyn-3-yl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
The IUPAC name of hexa-1,4-diyn-3-yl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate (CID 12911439) is hexa-1,4-diyn-3-yl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate.
What is the SMILES notation for hexa-1,4-diyn-3-yl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
The canonical SMILES for hexa-1,4-diyn-3-yl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate is C#CC(C#CC)OC(=O)C1C(C=C(C)C)C1(C)C.
What is the InChIKey of hexa-1,4-diyn-3-yl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
The InChIKey is HWKDCPYSFVGRGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O2/c1-7-9-12(8-2)18-15(17)14-13(10-11(3)4)16(14,5)6/h2,10,12-14H,1,3-6H3.
What are the key properties of hexa-1,4-diyn-3-yl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
hexa-1,4-diyn-3-yl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate has a molecular weight of 244.33 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexa-1,4-diyn-3-yl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 12911439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).