1-heptan-2-yl-4-methyl-1-prop-1-ynylcyclohexane

C17H30 — CID 91435717

IUPAC1-heptan-2-yl-4-methyl-1-prop-1-ynylcyclohexane
SMILESCC#CC1(C(C)CCCCC)CCC(C)CC1
InChIInChI=1S/C17H30/c1-5-7-8-9-16(4)17(12-6-2)13-10-15(3)11-14-17/h15-16H,5,7-11,13-14H2,1-4H3
InChIKeyFRODJTOWGVPCNT-UHFFFAOYSA-N
MW234.43 g/mol
LogP5.42
Rot. Bonds5

About 1-heptan-2-yl-4-methyl-1-prop-1-ynylcyclohexane

1-heptan-2-yl-4-methyl-1-prop-1-ynylcyclohexane (PubChem CID 91435717) has the molecular formula C17H30 and a molecular weight of 234.43 g/mol. Its IUPAC name is 1-heptan-2-yl-4-methyl-1-prop-1-ynylcyclohexane.

Molecular Properties

Compound Name1-heptan-2-yl-4-methyl-1-prop-1-ynylcyclohexane
PubChem CID91435717
Molecular FormulaC17H30
Molecular Weight234.43 g/mol
Exact Mass234.23
IUPAC Name1-heptan-2-yl-4-methyl-1-prop-1-ynylcyclohexane
SMILESCC#CC1(C(C)CCCCC)CCC(C)CC1
InChIInChI=1S/C17H30/c1-5-7-8-9-16(4)17(12-6-2)13-10-15(3)11-14-17/h15-16H,5,7-11,13-14H2,1-4H3
InChIKeyFRODJTOWGVPCNT-UHFFFAOYSA-N
XLogP5.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500234.43
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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

1,4-Di-tert-butylcyclohexane
CID 138351
1-Tert-butyl-4-ethynylcyclohexane
CID 10487233
1-tert-Butyl-4-methylcyclohexane
CID 232462
1-Ethynyl-4-(propan-2-yl)cyclohexane
CID 121207030
1-Methyl-4-(1,1,3,3-tetramethyl-butyl)-cyclohexane
CID 20475559
1-Methyl-4-(1,1-dimethylpentyl)cyclohexane
CID 21749178
4-Ethynyl-1,1-dimethylcyclohexane
CID 124253072
cis-1-(1,1-Dimethylethyl)-4-ethylcyclohexane
CID 15806499
cis-1-Isopropyl-4-t-butylcyclohexane
CID 15806500
1-Methyl-4-t-amylcyclo-hexane
CID 18711330
1-Ethyl-4-t-amylcyclohexane
CID 19097578
Tetramethylde-cyne
CID 22267109

Frequently Asked Questions

What is the IUPAC name of 1-heptan-2-yl-4-methyl-1-prop-1-ynylcyclohexane?
The IUPAC name of 1-heptan-2-yl-4-methyl-1-prop-1-ynylcyclohexane (CID 91435717) is 1-heptan-2-yl-4-methyl-1-prop-1-ynylcyclohexane.
What is the SMILES notation for 1-heptan-2-yl-4-methyl-1-prop-1-ynylcyclohexane?
The canonical SMILES for 1-heptan-2-yl-4-methyl-1-prop-1-ynylcyclohexane is CC#CC1(C(C)CCCCC)CCC(C)CC1.
What is the InChIKey of 1-heptan-2-yl-4-methyl-1-prop-1-ynylcyclohexane?
The InChIKey is FRODJTOWGVPCNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30/c1-5-7-8-9-16(4)17(12-6-2)13-10-15(3)11-14-17/h15-16H,5,7-11,13-14H2,1-4H3.
What are the key properties of 1-heptan-2-yl-4-methyl-1-prop-1-ynylcyclohexane?
1-heptan-2-yl-4-methyl-1-prop-1-ynylcyclohexane has a molecular weight of 234.43 g/mol, XLogP of 5.42, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptan-2-yl-4-methyl-1-prop-1-ynylcyclohexane is sourced from PubChem (CID 91435717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).