2-ethynyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ol

C10H14O — CID 175858950

IUPAC2-ethynyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ol
SMILESC#CC1(O)CC2CCCC2C1
InChIInChI=1S/C10H14O/c1-2-10(11)6-8-4-3-5-9(8)7-10/h1,8-9,11H,3-7H2
InChIKeyZBLWGVAVACWUPW-UHFFFAOYSA-N
MW150.22 g/mol
LogP1.56
Rot. Bonds

About 2-ethynyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ol

2-ethynyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ol (PubChem CID 175858950) has the molecular formula C10H14O and a molecular weight of 150.22 g/mol. Its IUPAC name is 2-ethynyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ol.

Molecular Properties

Compound Name2-ethynyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ol
PubChem CID175858950
Molecular FormulaC10H14O
Molecular Weight150.22 g/mol
Exact Mass150.10
IUPAC Name2-ethynyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ol
SMILESC#CC1(O)CC2CCCC2C1
InChIInChI=1S/C10H14O/c1-2-10(11)6-8-4-3-5-9(8)7-10/h1,8-9,11H,3-7H2
InChIKeyZBLWGVAVACWUPW-UHFFFAOYSA-N
XLogP1.56
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.22
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-ethynylcyclohexane-1,4-diol
CID 45079337
(1S)-1-ethynyl-3-methylcyclohexan-1-ol
CID 134930490
cis-(1R,3R)-3-amino-1-ethynylcyclohexan-1-ol
CID 124512654
trans-(1R,3S)-3-amino-1-ethynylcyclohexan-1-ol
CID 124512652
1-cyclobutyl-3-ethynylpyrrolidin-3-ol
CID 131223909
2-(aminomethyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ol
CID 83905171
1-ethynylcyclohexan-1-ol;platinum(2+)
CID 23175181
(2S,6S)-4-ethynyl-1,2,6-trimethylpiperidin-4-ol
CID 7032041
1-ethynyl-4,4-dimethylcyclohexan-1-ol
CID 20569400
(1S,2S,12S)-2-ethynylbicyclo[10.1.0]tridecan-2-ol
CID 10727667
(3R,5R,8R,9R,10S,13S,14S)-3-ethynyl-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 21310338
1,7-diethynyltricyclo[4.1.0.02,7]heptane
CID 14662044

Frequently Asked Questions

What is the IUPAC name of 2-ethynyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ol?
The IUPAC name of 2-ethynyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ol (CID 175858950) is 2-ethynyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ol.
What is the SMILES notation for 2-ethynyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ol?
The canonical SMILES for 2-ethynyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ol is C#CC1(O)CC2CCCC2C1.
What is the InChIKey of 2-ethynyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ol?
The InChIKey is ZBLWGVAVACWUPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O/c1-2-10(11)6-8-4-3-5-9(8)7-10/h1,8-9,11H,3-7H2.
What are the key properties of 2-ethynyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ol?
2-ethynyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ol has a molecular weight of 150.22 g/mol, XLogP of 1.56, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ol is sourced from PubChem (CID 175858950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).