5-methylhex-1-ynyl 2-hydroxypropanoate

C10H16O3 — CID 140532504

IUPAC5-methylhex-1-ynyl 2-hydroxypropanoate
SMILESCC(C)CCC#COC(=O)C(C)O
InChIInChI=1S/C10H16O3/c1-8(2)6-4-5-7-13-10(12)9(3)11/h8-9,11H,4,6H2,1-3H3
InChIKeyDZMLBYKWZKXZDC-UHFFFAOYSA-N
MW184.24 g/mol
LogP1.31
Rot. Bonds3

About 5-methylhex-1-ynyl 2-hydroxypropanoate

5-methylhex-1-ynyl 2-hydroxypropanoate (PubChem CID 140532504) has the molecular formula C10H16O3 and a molecular weight of 184.24 g/mol. Its IUPAC name is 5-methylhex-1-ynyl 2-hydroxypropanoate.

Molecular Properties

Compound Name5-methylhex-1-ynyl 2-hydroxypropanoate
PubChem CID140532504
Molecular FormulaC10H16O3
Molecular Weight184.24 g/mol
Exact Mass184.11
IUPAC Name5-methylhex-1-ynyl 2-hydroxypropanoate
SMILESCC(C)CCC#COC(=O)C(C)O
InChIInChI=1S/C10H16O3/c1-8(2)6-4-5-7-13-10(12)9(3)11/h8-9,11H,4,6H2,1-3H3
InChIKeyDZMLBYKWZKXZDC-UHFFFAOYSA-N
XLogP1.31
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 51.31
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

6-methylhept-1-ynyl 2-hydroxypropanoate
CID 140532508
4-methylpent-1-ynyl 2-hydroxypropanoate
CID 140532502
prop-1-ynyl 2-hydroxypropanoate
CID 140532516
2,12-dimethyltrideca-5,8-diyn-7-ol
CID 140765594
3-methylbutyl 2-hydroxypropaneperoxoate
CID 91454060
1-chloroethyl 2-hydroxypropanoate
CID 151805922
3-methylbutyl (3S)-3-hydroxy-2-methylidenebutanoate
CID 163031140
2-methylpropan-1-ol;propan-2-yl 2-hydroxypropanoate;titanium
CID 177415115
(2S)-2-[(2S)-2-hydroxypropanoyl]oxypropanoic acid
CID 139060964
2-[(2R)-2-hydroxypropanoyl]oxypropanoic acid
CID 54178313
bis(4-methylpentyl) oxalate
CID 6420411
[(2R)-1-hydroxypropan-2-yl] (2S)-2-hydroxypropanoate
CID 167060953

Frequently Asked Questions

What is the IUPAC name of 5-methylhex-1-ynyl 2-hydroxypropanoate?
The IUPAC name of 5-methylhex-1-ynyl 2-hydroxypropanoate (CID 140532504) is 5-methylhex-1-ynyl 2-hydroxypropanoate.
What is the SMILES notation for 5-methylhex-1-ynyl 2-hydroxypropanoate?
The canonical SMILES for 5-methylhex-1-ynyl 2-hydroxypropanoate is CC(C)CCC#COC(=O)C(C)O.
What is the InChIKey of 5-methylhex-1-ynyl 2-hydroxypropanoate?
The InChIKey is DZMLBYKWZKXZDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-8(2)6-4-5-7-13-10(12)9(3)11/h8-9,11H,4,6H2,1-3H3.
What are the key properties of 5-methylhex-1-ynyl 2-hydroxypropanoate?
5-methylhex-1-ynyl 2-hydroxypropanoate has a molecular weight of 184.24 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylhex-1-ynyl 2-hydroxypropanoate is sourced from PubChem (CID 140532504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).