methyl 2-(1-methylcyclopropanecarbonyl)hex-4-ynoate

C12H16O3 — CID 131883204

IUPACmethyl 2-(1-methylcyclopropanecarbonyl)hex-4-ynoate
SMILESCC#CCC(C(=O)OC)C(=O)C1(C)CC1
InChIInChI=1S/C12H16O3/c1-4-5-6-9(11(14)15-3)10(13)12(2)7-8-12/h9H,6-8H2,1-3H3
InChIKeyNFCDDPZUXOYANT-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.56
Rot. Bonds4

About methyl 2-(1-methylcyclopropanecarbonyl)hex-4-ynoate

methyl 2-(1-methylcyclopropanecarbonyl)hex-4-ynoate (PubChem CID 131883204) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is methyl 2-(1-methylcyclopropanecarbonyl)hex-4-ynoate.

Molecular Properties

Compound Namemethyl 2-(1-methylcyclopropanecarbonyl)hex-4-ynoate
PubChem CID131883204
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Namemethyl 2-(1-methylcyclopropanecarbonyl)hex-4-ynoate
SMILESCC#CCC(C(=O)OC)C(=O)C1(C)CC1
InChIInChI=1S/C12H16O3/c1-4-5-6-9(11(14)15-3)10(13)12(2)7-8-12/h9H,6-8H2,1-3H3
InChIKeyNFCDDPZUXOYANT-UHFFFAOYSA-N
XLogP1.56
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-acetamidohex-4-ynoate
CID 88545057
dimethyl 2-(4-chlorobut-2-ynyl)propanedioate
CID 125471792
diethyl 2-but-2-ynylpropanedioate
CID 79460235
but-2-ynyl N-(1-methylcyclopropyl)carbamate
CID 21354776
dimethyl 2-(7-hydroxyhept-2-ynyl)propanedioate
CID 173208149
(2S)-2-amino-3-methyl-1-(1-methylcyclopropyl)pentan-1-one
CID 138478496
methyl 2-(but-2-ynylamino)hexanoate
CID 103868535
methyl 2-(pent-3-ynylamino)butanoate
CID 116642807
dimethyl (2S,7S)-2,7-dimethyloct-4-ynedioate
CID 163588468
1-(1-methoxycyclobutyl)pent-3-ynylhydrazine
CID 105270283
ethyl (4E,8Z)-4-fluoro-5,8,11,11-tetramethyl-2-(1-methylcyclopropanecarbonyl)pentadeca-4,8-dien-13-ynoate
CID 11761564
methyl 2-methyloct-6-ynoate
CID 102118297

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-methylcyclopropanecarbonyl)hex-4-ynoate?
The IUPAC name of methyl 2-(1-methylcyclopropanecarbonyl)hex-4-ynoate (CID 131883204) is methyl 2-(1-methylcyclopropanecarbonyl)hex-4-ynoate.
What is the SMILES notation for methyl 2-(1-methylcyclopropanecarbonyl)hex-4-ynoate?
The canonical SMILES for methyl 2-(1-methylcyclopropanecarbonyl)hex-4-ynoate is CC#CCC(C(=O)OC)C(=O)C1(C)CC1.
What is the InChIKey of methyl 2-(1-methylcyclopropanecarbonyl)hex-4-ynoate?
The InChIKey is NFCDDPZUXOYANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-4-5-6-9(11(14)15-3)10(13)12(2)7-8-12/h9H,6-8H2,1-3H3.
What are the key properties of methyl 2-(1-methylcyclopropanecarbonyl)hex-4-ynoate?
methyl 2-(1-methylcyclopropanecarbonyl)hex-4-ynoate has a molecular weight of 208.26 g/mol, XLogP of 1.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-methylcyclopropanecarbonyl)hex-4-ynoate is sourced from PubChem (CID 131883204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).