3-but-2-ynoxycycloheptyne

C11H14O — CID 11385327

IUPAC3-but-2-ynoxycycloheptyne
SMILESCC#CCOC1C#CCCCC1
InChIInChI=1S/C11H14O/c1-2-3-10-12-11-8-6-4-5-7-9-11/h11H,4-6,8,10H2,1H3
InChIKeyAPRKXORIAKEYSL-UHFFFAOYSA-N
MW162.23 g/mol
LogP1.97
Rot. Bonds2

About 3-but-2-ynoxycycloheptyne

3-but-2-ynoxycycloheptyne (PubChem CID 11385327) has the molecular formula C11H14O and a molecular weight of 162.23 g/mol. Its IUPAC name is 3-but-2-ynoxycycloheptyne.

Molecular Properties

Compound Name3-but-2-ynoxycycloheptyne
PubChem CID11385327
Molecular FormulaC11H14O
Molecular Weight162.23 g/mol
Exact Mass162.10
IUPAC Name3-but-2-ynoxycycloheptyne
SMILESCC#CCOC1C#CCCCC1
InChIInChI=1S/C11H14O/c1-2-3-10-12-11-8-6-4-5-7-9-11/h11H,4-6,8,10H2,1H3
InChIKeyAPRKXORIAKEYSL-UHFFFAOYSA-N
XLogP1.97
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.23
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-Ethynyl-6-methyloxane
CID 73823629
3-Butoxyoct-1-yne
CID 20555681
3-Pentoxyoct-1-yne
CID 11041692
(2R,3R)-2-butyl-3-ethynyloxirane
CID 10796741
2-Oct-1-ynyloxane
CID 85875066
3-Prop-2-ynoxyoct-1-yne
CID 91563507
7-Butoxy-5-undecyne
CID 129808547
(2S,3R)-2-butyl-3-ethynyloxirane
CID 134879268
Cxkyykrregtqbx-htqzyqbosa-
CID 50936940
3-Methoxyoct-1-yne
CID 14691276
1-Hex-5-yn-2-yloxyhexane
CID 19437527
7-Methoxyoct-1-yne
CID 20136774

Frequently Asked Questions

What is the IUPAC name of 3-but-2-ynoxycycloheptyne?
The IUPAC name of 3-but-2-ynoxycycloheptyne (CID 11385327) is 3-but-2-ynoxycycloheptyne.
What is the SMILES notation for 3-but-2-ynoxycycloheptyne?
The canonical SMILES for 3-but-2-ynoxycycloheptyne is CC#CCOC1C#CCCCC1.
What is the InChIKey of 3-but-2-ynoxycycloheptyne?
The InChIKey is APRKXORIAKEYSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O/c1-2-3-10-12-11-8-6-4-5-7-9-11/h11H,4-6,8,10H2,1H3.
What are the key properties of 3-but-2-ynoxycycloheptyne?
3-but-2-ynoxycycloheptyne has a molecular weight of 162.23 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-2-ynoxycycloheptyne is sourced from PubChem (CID 11385327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).