3-but-2-ynoxycyclohexene

C10H14O — CID 15890715

IUPAC3-but-2-ynoxycyclohexene
SMILESCC#CCOC1C=CCCC1
InChIInChI=1S/C10H14O/c1-2-3-9-11-10-7-5-4-6-8-10/h5,7,10H,4,6,8-9H2,1H3
InChIKeyCCUGQEOTEDLMQO-UHFFFAOYSA-N
MW150.22 g/mol
LogP2.13
Rot. Bonds2

About 3-but-2-ynoxycyclohexene

3-but-2-ynoxycyclohexene (PubChem CID 15890715) has the molecular formula C10H14O and a molecular weight of 150.22 g/mol. Its IUPAC name is 3-but-2-ynoxycyclohexene.

Molecular Properties

Compound Name3-but-2-ynoxycyclohexene
PubChem CID15890715
Molecular FormulaC10H14O
Molecular Weight150.22 g/mol
Exact Mass150.10
IUPAC Name3-but-2-ynoxycyclohexene
SMILESCC#CCOC1C=CCCC1
InChIInChI=1S/C10H14O/c1-2-3-9-11-10-7-5-4-6-8-10/h5,7,10H,4,6,8-9H2,1H3
InChIKeyCCUGQEOTEDLMQO-UHFFFAOYSA-N
XLogP2.13
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.22
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-but-2-ynoxycyclohexene?
The IUPAC name of 3-but-2-ynoxycyclohexene (CID 15890715) is 3-but-2-ynoxycyclohexene.
What is the SMILES notation for 3-but-2-ynoxycyclohexene?
The canonical SMILES for 3-but-2-ynoxycyclohexene is CC#CCOC1C=CCCC1.
What is the InChIKey of 3-but-2-ynoxycyclohexene?
The InChIKey is CCUGQEOTEDLMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O/c1-2-3-9-11-10-7-5-4-6-8-10/h5,7,10H,4,6,8-9H2,1H3.
What are the key properties of 3-but-2-ynoxycyclohexene?
3-but-2-ynoxycyclohexene has a molecular weight of 150.22 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-2-ynoxycyclohexene is sourced from PubChem (CID 15890715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).