methyl 3,3-dimethyl-2-prop-2-ynylpent-4-enoate

C11H16O2 — CID 14056978

IUPACmethyl 3,3-dimethyl-2-prop-2-ynylpent-4-enoate
SMILESC#CCC(C(=O)OC)C(C)(C)C=C
InChIInChI=1S/C11H16O2/c1-6-8-9(10(12)13-5)11(3,4)7-2/h1,7,9H,2,8H2,3-5H3
InChIKeyNJEIIFVMWVSYHI-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.01
Rot. Bonds4

About methyl 3,3-dimethyl-2-prop-2-ynylpent-4-enoate

methyl 3,3-dimethyl-2-prop-2-ynylpent-4-enoate (PubChem CID 14056978) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is methyl 3,3-dimethyl-2-prop-2-ynylpent-4-enoate.

Molecular Properties

Compound Namemethyl 3,3-dimethyl-2-prop-2-ynylpent-4-enoate
PubChem CID14056978
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Namemethyl 3,3-dimethyl-2-prop-2-ynylpent-4-enoate
SMILESC#CCC(C(=O)OC)C(C)(C)C=C
InChIInChI=1S/C11H16O2/c1-6-8-9(10(12)13-5)11(3,4)7-2/h1,7,9H,2,8H2,3-5H3
InChIKeyNJEIIFVMWVSYHI-UHFFFAOYSA-N
XLogP2.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.01
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

Methyl 2-isopropyl-4-pentenoate
CID 192001
Ethyl 2-prop-2-enyl-2-prop-1-ynylpent-4-enoate
CID 13426812
Ethyl 2-tert-butylpent-4-enoate
CID 14718697
Dimethyl 2-but-3-en-2-yl-2-prop-2-ynylpropanedioate
CID 11276145
Methyl 2-tert-butylpent-4-enoate
CID 14714438
Methyl 3-ethynyl-3-methylpent-4-enoate
CID 21670496
Methyl (2S)-2-ethyl-2-(propan-2-yl)but-3-enoate
CID 71425744
Methyl 2-prop-2-ynylpent-4-enoate
CID 102368824
Ethyl 2,2-bis(prop-2-enyl)hept-3-ynoate
CID 134988265
Methyl 3-tert-butylhex-5-enoate
CID 134989276
Dimethyl 2-but-3-en-2-yl-2-but-2-ynylpropanedioate
CID 135057163
[(2S)-2-propan-2-ylpent-4-enyl] hex-5-ynoate
CID 10977049

Frequently Asked Questions

What is the IUPAC name of methyl 3,3-dimethyl-2-prop-2-ynylpent-4-enoate?
The IUPAC name of methyl 3,3-dimethyl-2-prop-2-ynylpent-4-enoate (CID 14056978) is methyl 3,3-dimethyl-2-prop-2-ynylpent-4-enoate.
What is the SMILES notation for methyl 3,3-dimethyl-2-prop-2-ynylpent-4-enoate?
The canonical SMILES for methyl 3,3-dimethyl-2-prop-2-ynylpent-4-enoate is C#CCC(C(=O)OC)C(C)(C)C=C.
What is the InChIKey of methyl 3,3-dimethyl-2-prop-2-ynylpent-4-enoate?
The InChIKey is NJEIIFVMWVSYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-6-8-9(10(12)13-5)11(3,4)7-2/h1,7,9H,2,8H2,3-5H3.
What are the key properties of methyl 3,3-dimethyl-2-prop-2-ynylpent-4-enoate?
methyl 3,3-dimethyl-2-prop-2-ynylpent-4-enoate has a molecular weight of 180.25 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3-dimethyl-2-prop-2-ynylpent-4-enoate is sourced from PubChem (CID 14056978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).