1-cyclopropyl-1-ethoxyhept-6-yn-2-ol

C12H20O2 — CID 116712756

IUPAC1-cyclopropyl-1-ethoxyhept-6-yn-2-ol
SMILESC#CCCCC(O)C(OCC)C1CC1
InChIInChI=1S/C12H20O2/c1-3-5-6-7-11(13)12(14-4-2)10-8-9-10/h1,10-13H,4-9H2,2H3
InChIKeyJUPQPBFLCIACOS-UHFFFAOYSA-N
MW196.29 g/mol
LogP1.97
Rot. Bonds7

About 1-cyclopropyl-1-ethoxyhept-6-yn-2-ol

1-cyclopropyl-1-ethoxyhept-6-yn-2-ol (PubChem CID 116712756) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 1-cyclopropyl-1-ethoxyhept-6-yn-2-ol.

Molecular Properties

Compound Name1-cyclopropyl-1-ethoxyhept-6-yn-2-ol
PubChem CID116712756
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name1-cyclopropyl-1-ethoxyhept-6-yn-2-ol
SMILESC#CCCCC(O)C(OCC)C1CC1
InChIInChI=1S/C12H20O2/c1-3-5-6-7-11(13)12(14-4-2)10-8-9-10/h1,10-13H,4-9H2,2H3
InChIKeyJUPQPBFLCIACOS-UHFFFAOYSA-N
XLogP1.97
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-cyclopropyl-1-ethoxytetradecan-2-ol
CID 116712966
1-cyclopropyl-1-ethoxy-3-methoxypropan-2-ol
CID 116712870
1-cyclopropyl-N-ethyl-1-methoxyhept-6-yn-2-amine
CID 116722520
1-cyclohexyl-1-ethoxy-N-methylhex-5-yn-2-amine
CID 116772242
1-cyclobutyl-2-cyclopropyl-2-ethoxyethanol
CID 116712819
1-(4-butylcyclohexyl)hex-5-yn-1-ol
CID 115831781
1-cyclohexyl-N-ethyl-1-methoxyhept-6-yn-2-amine
CID 116771722
1-cyclopropyl-1-methoxydodecan-2-ol
CID 116712498
1-chlorohex-5-ynylcyclopropane
CID 64507763
2-cyclopropyl-2-ethoxy-1-(4-ethylcyclohexyl)ethanol
CID 116712860
2-cyclohexyl-1-cyclopentyl-2-ethoxyethanol
CID 116756693
2-cyclopropyloct-7-yn-3-ylhydrazine
CID 105333373

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-1-ethoxyhept-6-yn-2-ol?
The IUPAC name of 1-cyclopropyl-1-ethoxyhept-6-yn-2-ol (CID 116712756) is 1-cyclopropyl-1-ethoxyhept-6-yn-2-ol.
What is the SMILES notation for 1-cyclopropyl-1-ethoxyhept-6-yn-2-ol?
The canonical SMILES for 1-cyclopropyl-1-ethoxyhept-6-yn-2-ol is C#CCCCC(O)C(OCC)C1CC1.
What is the InChIKey of 1-cyclopropyl-1-ethoxyhept-6-yn-2-ol?
The InChIKey is JUPQPBFLCIACOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-3-5-6-7-11(13)12(14-4-2)10-8-9-10/h1,10-13H,4-9H2,2H3.
What are the key properties of 1-cyclopropyl-1-ethoxyhept-6-yn-2-ol?
1-cyclopropyl-1-ethoxyhept-6-yn-2-ol has a molecular weight of 196.29 g/mol, XLogP of 1.97, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-1-ethoxyhept-6-yn-2-ol is sourced from PubChem (CID 116712756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).