2-prop-2-ynylpent-4-ynyl hydrogen carbonate

C9H10O3 — CID 90390377

IUPAC2-prop-2-ynylpent-4-ynyl hydrogen carbonate
SMILESC#CCC(CC#C)COC(=O)O
InChIInChI=1S/C9H10O3/c1-3-5-8(6-4-2)7-12-9(10)11/h1-2,8H,5-7H2,(H,10,11)
InChIKeyYGIRVGVDDQVKRM-UHFFFAOYSA-N
MW166.18 g/mol
LogP1.34
Rot. Bonds4

About 2-prop-2-ynylpent-4-ynyl hydrogen carbonate

2-prop-2-ynylpent-4-ynyl hydrogen carbonate (PubChem CID 90390377) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is 2-prop-2-ynylpent-4-ynyl hydrogen carbonate.

Molecular Properties

Compound Name2-prop-2-ynylpent-4-ynyl hydrogen carbonate
PubChem CID90390377
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Name2-prop-2-ynylpent-4-ynyl hydrogen carbonate
SMILESC#CCC(CC#C)COC(=O)O
InChIInChI=1S/C9H10O3/c1-3-5-8(6-4-2)7-12-9(10)11/h1-2,8H,5-7H2,(H,10,11)
InChIKeyYGIRVGVDDQVKRM-UHFFFAOYSA-N
XLogP1.34
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

bis(2-prop-2-ynylpent-4-ynyl) carbonate
CID 90390376
but-3-ynyl hydrogen carbonate
CID 18402758
2-aminopent-4-ynoic acid;hydrochloride
CID 53229946
pent-4-yn-2-yl (2S)-2-hydroxypropanoate
CID 131206663
4-(3-methylbut-1-en-2-yloxymethyl)hex-1-yne
CID 143717453
[3-hex-5-ynoyloxy-2-(hex-5-ynoyloxymethyl)propyl] hex-5-ynoate
CID 175842945
2-octyldodecyl hydrogen carbonate
CID 89413986
4-[(2-methylpropan-2-yl)oxymethyl]octa-1,6-diyne
CID 166766635
(2-cyclohexyl-2-iodoethyl) hydrogen carbonate
CID 68655072
2-benzylbut-3-ynyl hydrogen carbonate
CID 87649031
2-methylpent-4-ynoic acid;hydrochloride
CID 88647692
2-prop-2-ynylpent-4-ynyl 3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 126673261

Frequently Asked Questions

What is the IUPAC name of 2-prop-2-ynylpent-4-ynyl hydrogen carbonate?
The IUPAC name of 2-prop-2-ynylpent-4-ynyl hydrogen carbonate (CID 90390377) is 2-prop-2-ynylpent-4-ynyl hydrogen carbonate.
What is the SMILES notation for 2-prop-2-ynylpent-4-ynyl hydrogen carbonate?
The canonical SMILES for 2-prop-2-ynylpent-4-ynyl hydrogen carbonate is C#CCC(CC#C)COC(=O)O.
What is the InChIKey of 2-prop-2-ynylpent-4-ynyl hydrogen carbonate?
The InChIKey is YGIRVGVDDQVKRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3/c1-3-5-8(6-4-2)7-12-9(10)11/h1-2,8H,5-7H2,(H,10,11).
What are the key properties of 2-prop-2-ynylpent-4-ynyl hydrogen carbonate?
2-prop-2-ynylpent-4-ynyl hydrogen carbonate has a molecular weight of 166.18 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-ynylpent-4-ynyl hydrogen carbonate is sourced from PubChem (CID 90390377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).