4-methylpent-1-ynyl 2-hydroxypropanoate

C9H14O3 — CID 140532502

IUPAC4-methylpent-1-ynyl 2-hydroxypropanoate
SMILESCC(C)CC#COC(=O)C(C)O
InChIInChI=1S/C9H14O3/c1-7(2)5-4-6-12-9(11)8(3)10/h7-8,10H,5H2,1-3H3
InChIKeyRFTKSIWOIWDPAO-UHFFFAOYSA-N
MW170.21 g/mol
LogP0.92
Rot. Bonds2

About 4-methylpent-1-ynyl 2-hydroxypropanoate

4-methylpent-1-ynyl 2-hydroxypropanoate (PubChem CID 140532502) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 4-methylpent-1-ynyl 2-hydroxypropanoate.

Molecular Properties

Compound Name4-methylpent-1-ynyl 2-hydroxypropanoate
PubChem CID140532502
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name4-methylpent-1-ynyl 2-hydroxypropanoate
SMILESCC(C)CC#COC(=O)C(C)O
InChIInChI=1S/C9H14O3/c1-7(2)5-4-6-12-9(11)8(3)10/h7-8,10H,5H2,1-3H3
InChIKeyRFTKSIWOIWDPAO-UHFFFAOYSA-N
XLogP0.92
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-methylhex-1-ynyl 2-hydroxypropanoate
CID 140532504
6-methylhept-1-ynyl 2-hydroxypropanoate
CID 140532508
prop-1-ynyl 2-hydroxypropanoate
CID 140532516
5-methylhex-2-ynethioic S-acid
CID 57185394
pent-4-yn-2-yl (2S)-2-hydroxypropanoate
CID 131206663
methyl (2R)-2-hydroxypropanoate;methyl (2S)-2-hydroxypropanoate
CID 76960533
1-chloroethyl 2-hydroxypropanoate
CID 151805922
ethyl 2-hydroxypropanoate;sulfane
CID 162209332
2-methylpropan-1-ol;propan-2-yl 2-hydroxypropanoate;titanium
CID 177415115
2-hydroxyethyl (2R)-2-hydroxypropanoate
CID 14273570
methyl (2S)-2-hydroxypropanoate;hydrochloride
CID 88631623
methanol;methyl 2-hydroxypropanoate
CID 157321309

Frequently Asked Questions

What is the IUPAC name of 4-methylpent-1-ynyl 2-hydroxypropanoate?
The IUPAC name of 4-methylpent-1-ynyl 2-hydroxypropanoate (CID 140532502) is 4-methylpent-1-ynyl 2-hydroxypropanoate.
What is the SMILES notation for 4-methylpent-1-ynyl 2-hydroxypropanoate?
The canonical SMILES for 4-methylpent-1-ynyl 2-hydroxypropanoate is CC(C)CC#COC(=O)C(C)O.
What is the InChIKey of 4-methylpent-1-ynyl 2-hydroxypropanoate?
The InChIKey is RFTKSIWOIWDPAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-7(2)5-4-6-12-9(11)8(3)10/h7-8,10H,5H2,1-3H3.
What are the key properties of 4-methylpent-1-ynyl 2-hydroxypropanoate?
4-methylpent-1-ynyl 2-hydroxypropanoate has a molecular weight of 170.21 g/mol, XLogP of 0.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpent-1-ynyl 2-hydroxypropanoate is sourced from PubChem (CID 140532502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).