1-ethynyl-4-methylcyclohexane;formaldehyde

C10H16O — CID 171105217

IUPAC1-ethynyl-4-methylcyclohexane;formaldehyde
SMILESC#CC1CCC(C)CC1.C=O
InChIInChI=1S/C9H14.CH2O/c1-3-9-6-4-8(2)5-7-9;1-2/h1,8-9H,4-7H2,2H3;1H2
InChIKeyXAWCTOOLKHFLSM-UHFFFAOYSA-N
MW152.24 g/mol
LogP2.26
Rot. Bonds

About 1-ethynyl-4-methylcyclohexane;formaldehyde

1-ethynyl-4-methylcyclohexane;formaldehyde (PubChem CID 171105217) has the molecular formula C10H16O and a molecular weight of 152.24 g/mol. Its IUPAC name is 1-ethynyl-4-methylcyclohexane;formaldehyde.

Molecular Properties

Compound Name1-ethynyl-4-methylcyclohexane;formaldehyde
PubChem CID171105217
Molecular FormulaC10H16O
Molecular Weight152.24 g/mol
Exact Mass152.12
IUPAC Name1-ethynyl-4-methylcyclohexane;formaldehyde
SMILESC#CC1CCC(C)CC1.C=O
InChIInChI=1S/C9H14.CH2O/c1-3-9-6-4-8(2)5-7-9;1-2/h1,8-9H,4-7H2,2H3;1H2
InChIKeyXAWCTOOLKHFLSM-UHFFFAOYSA-N
XLogP2.26
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.24
LogP ≤ 52.26
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

1-ethynyl-4-(4-methylcyclohexyl)cyclohexane
CID 23556447
1-hexa-1,3,5-triynyl-4-methylcyclohexane
CID 58711190
ethane-1,2-diol;ethynylcyclopropane
CID 90281730
1-bromo-4-ethynylcyclohexane
CID 147846711
1-but-3-en-1-ynyl-4-methylcyclohexane
CID 142876021
bis(1,4-dimethylcyclohexane);methane
CID 161326462
(2R)-5-ethynyl-2-methylpiperidine
CID 145069795
1-(4-ethynylcyclohexyl)ethane-1,1-diol
CID 174392654
acetylene;cis-(1S,3R)-1-ethynyl-3-methylcyclohexane
CID 143198252
methane;1-methyl-4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethynyl]cyclohexane;1-methyl-4-[2-(4-methylcyclohexyl)ethynyl]cyclohexane
CID 160901887
acetylene;1,4-dimethylcyclohexane;1,3-dimethylcyclopentane;ethene
CID 157204213
4-ethynyl-1-methoxy-1λ5-phosphinane 1-oxide
CID 88889648

Frequently Asked Questions

What is the IUPAC name of 1-ethynyl-4-methylcyclohexane;formaldehyde?
The IUPAC name of 1-ethynyl-4-methylcyclohexane;formaldehyde (CID 171105217) is 1-ethynyl-4-methylcyclohexane;formaldehyde.
What is the SMILES notation for 1-ethynyl-4-methylcyclohexane;formaldehyde?
The canonical SMILES for 1-ethynyl-4-methylcyclohexane;formaldehyde is C#CC1CCC(C)CC1.C=O.
What is the InChIKey of 1-ethynyl-4-methylcyclohexane;formaldehyde?
The InChIKey is XAWCTOOLKHFLSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14.CH2O/c1-3-9-6-4-8(2)5-7-9;1-2/h1,8-9H,4-7H2,2H3;1H2.
What are the key properties of 1-ethynyl-4-methylcyclohexane;formaldehyde?
1-ethynyl-4-methylcyclohexane;formaldehyde has a molecular weight of 152.24 g/mol, XLogP of 2.26, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-4-methylcyclohexane;formaldehyde is sourced from PubChem (CID 171105217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).