1-[4-(2-hydroxycyclohexyl)buta-1,3-diynyl]cyclohexan-1-ol

C16H22O2 — CID 102030705

IUPAC1-[4-(2-hydroxycyclohexyl)buta-1,3-diynyl]cyclohexan-1-ol
SMILESOC1CCCCC1C#CC#CC1(O)CCCCC1
InChIInChI=1S/C16H22O2/c17-15-10-3-2-8-14(15)9-4-7-13-16(18)11-5-1-6-12-16/h14-15,17-18H,1-3,5-6,8,10-12H2
InChIKeySIWZZUIHHIOWMI-UHFFFAOYSA-N
MW246.35 g/mol
LogP2.24
Rot. Bonds

About 1-[4-(2-hydroxycyclohexyl)buta-1,3-diynyl]cyclohexan-1-ol

1-[4-(2-hydroxycyclohexyl)buta-1,3-diynyl]cyclohexan-1-ol (PubChem CID 102030705) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is 1-[4-(2-hydroxycyclohexyl)buta-1,3-diynyl]cyclohexan-1-ol.

Molecular Properties

Compound Name1-[4-(2-hydroxycyclohexyl)buta-1,3-diynyl]cyclohexan-1-ol
PubChem CID102030705
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name1-[4-(2-hydroxycyclohexyl)buta-1,3-diynyl]cyclohexan-1-ol
SMILESOC1CCCCC1C#CC#CC1(O)CCCCC1
InChIInChI=1S/C16H22O2/c17-15-10-3-2-8-14(15)9-4-7-13-16(18)11-5-1-6-12-16/h14-15,17-18H,1-3,5-6,8,10-12H2
InChIKeySIWZZUIHHIOWMI-UHFFFAOYSA-N
XLogP2.24
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-buta-1,3-diynylcyclohexan-1-ol
CID 12590159
2-hydroxycyclohexane-1-carbonitrile
CID 543100
2-pent-1-ynylcyclohexan-1-ol
CID 102275152
cis-(1R,2S)-2-(3-hydroxyprop-1-ynyl)cyclohexan-1-ol
CID 130905013
2-[2-(1-hydroxycyclohexyl)ethynyl]cyclohept-2-en-1-ol
CID 135016350
bis(2-hydroxycyclohexane-1-carbonitrile);platinum(2+);dichloride
CID 25004234
cis-(1S,2R)-2-ethynylcyclohexan-1-ol
CID 11469076
trans-(1S,2S)-cyclooctane-1,2-diol
CID 7273013
cycloundecane-1,2-diol
CID 67185134
gold;1-tetradeca-1,3-diynylcyclohexan-1-ol
CID 87675243
(1R)-2-(2-trimethylsilylethynyl)cyclopentan-1-ol
CID 59467082
(4S,5R,12R)-spiro[4.7]dodecane-4,12-diol
CID 11127251

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-hydroxycyclohexyl)buta-1,3-diynyl]cyclohexan-1-ol?
The IUPAC name of 1-[4-(2-hydroxycyclohexyl)buta-1,3-diynyl]cyclohexan-1-ol (CID 102030705) is 1-[4-(2-hydroxycyclohexyl)buta-1,3-diynyl]cyclohexan-1-ol.
What is the SMILES notation for 1-[4-(2-hydroxycyclohexyl)buta-1,3-diynyl]cyclohexan-1-ol?
The canonical SMILES for 1-[4-(2-hydroxycyclohexyl)buta-1,3-diynyl]cyclohexan-1-ol is OC1CCCCC1C#CC#CC1(O)CCCCC1.
What is the InChIKey of 1-[4-(2-hydroxycyclohexyl)buta-1,3-diynyl]cyclohexan-1-ol?
The InChIKey is SIWZZUIHHIOWMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2/c17-15-10-3-2-8-14(15)9-4-7-13-16(18)11-5-1-6-12-16/h14-15,17-18H,1-3,5-6,8,10-12H2.
What are the key properties of 1-[4-(2-hydroxycyclohexyl)buta-1,3-diynyl]cyclohexan-1-ol?
1-[4-(2-hydroxycyclohexyl)buta-1,3-diynyl]cyclohexan-1-ol has a molecular weight of 246.35 g/mol, XLogP of 2.24, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-hydroxycyclohexyl)buta-1,3-diynyl]cyclohexan-1-ol is sourced from PubChem (CID 102030705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).