5-(1-cyclopropylethyl)-1,4-diethyl-1-methyl-3-[(1-methylcyclobutyl)methyl]-2-pent-2-ynylcyclohexane

C27H46 — CID 91345690

IUPAC5-(1-cyclopropylethyl)-1,4-diethyl-1-methyl-3-[(1-methylcyclobutyl)methyl]-2-pent-2-ynylcyclohexane
SMILESCCC#CCC1C(CC2(C)CCC2)C(CC)C(C(C)C2CC2)CC1(C)CC
InChIInChI=1S/C27H46/c1-7-10-11-13-25-24(18-26(5)16-12-17-26)22(8-2)23(19-27(25,6)9-3)20(4)21-14-15-21/h20-25H,7-9,12-19H2,1-6H3
InChIKeyDSXRXMDVVSZMIK-UHFFFAOYSA-N
MW370.67 g/mol
LogP8.11
Rot. Bonds7

About 5-(1-cyclopropylethyl)-1,4-diethyl-1-methyl-3-[(1-methylcyclobutyl)methyl]-2-pent-2-ynylcyclohexane

5-(1-cyclopropylethyl)-1,4-diethyl-1-methyl-3-[(1-methylcyclobutyl)methyl]-2-pent-2-ynylcyclohexane (PubChem CID 91345690) has the molecular formula C27H46 and a molecular weight of 370.67 g/mol. Its IUPAC name is 5-(1-cyclopropylethyl)-1,4-diethyl-1-methyl-3-[(1-methylcyclobutyl)methyl]-2-pent-2-ynylcyclohexane.

Molecular Properties

Compound Name5-(1-cyclopropylethyl)-1,4-diethyl-1-methyl-3-[(1-methylcyclobutyl)methyl]-2-pent-2-ynylcyclohexane
PubChem CID91345690
Molecular FormulaC27H46
Molecular Weight370.67 g/mol
Exact Mass370.36
IUPAC Name5-(1-cyclopropylethyl)-1,4-diethyl-1-methyl-3-[(1-methylcyclobutyl)methyl]-2-pent-2-ynylcyclohexane
SMILESCCC#CCC1C(CC2(C)CCC2)C(CC)C(C(C)C2CC2)CC1(C)CC
InChIInChI=1S/C27H46/c1-7-10-11-13-25-24(18-26(5)16-12-17-26)22(8-2)23(19-27(25,6)9-3)20(4)21-14-15-21/h20-25H,7-9,12-19H2,1-6H3
InChIKeyDSXRXMDVVSZMIK-UHFFFAOYSA-N
XLogP8.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.67
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 5-(1-cyclopropylethyl)-1,4-diethyl-1-methyl-3-[(1-methylcyclobutyl)methyl]-2-pent-2-ynylcyclohexane with MolForge

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Related Compounds

8,8,13,13-Tetramethyltetraspiro[2.0.34.1.39.1.314.03]heptadecane
CID 101708951
(1R,2S,5R)-6,6-dimethyl-2-oct-2-ynylbicyclo[3.1.1]heptane
CID 134976819
(1S,2S,5S)-2-hept-2-ynyl-6,6-dimethylbicyclo[3.1.1]heptane
CID 134978722
2-Methyl-1-[[2-(2-methylbutyl)cyclopropyl]methyl]-4-propylbicyclo[3.1.1]heptane
CID 90747317
3,5,8-Triethyl-9-propylspiro[3.5]nonane
CID 90799793
4-(2-Ethyl-2-hexan-2-yl-1-propylcyclopropyl)-1,2-dimethylcyclohexane
CID 91100689
5-Methyl-5-(3-methylheptan-2-yl)-2-oct-1-ynylspiro[2.3]hexane
CID 91308036
1-[6-(2,3-Dimethylcyclobutyl)-4-methylhexyl]-3-(6,10-dimethylundecan-2-yl)bicyclo[4.1.0]heptane
CID 91461255
6-Cyclobutyl-1,1,2,3-tetramethyl-2-propan-2-ylcyclohexane
CID 123299249
1,1,2,2,3,3,4,5,6-Nonamethyl-4-[(2-methylcyclopropyl)methyl]cyclohexane
CID 123437991
8-(3,4-Dimethylpentyl)-2,5,7,8-tetramethylspiro[2.5]octane
CID 123459000
1-Cyclobutyl-2-(1-cyclopropyl-2-methylpropyl)-4-methylcyclohexane
CID 123482308

Frequently Asked Questions

What is the IUPAC name of 5-(1-cyclopropylethyl)-1,4-diethyl-1-methyl-3-[(1-methylcyclobutyl)methyl]-2-pent-2-ynylcyclohexane?
The IUPAC name of 5-(1-cyclopropylethyl)-1,4-diethyl-1-methyl-3-[(1-methylcyclobutyl)methyl]-2-pent-2-ynylcyclohexane (CID 91345690) is 5-(1-cyclopropylethyl)-1,4-diethyl-1-methyl-3-[(1-methylcyclobutyl)methyl]-2-pent-2-ynylcyclohexane.
What is the SMILES notation for 5-(1-cyclopropylethyl)-1,4-diethyl-1-methyl-3-[(1-methylcyclobutyl)methyl]-2-pent-2-ynylcyclohexane?
The canonical SMILES for 5-(1-cyclopropylethyl)-1,4-diethyl-1-methyl-3-[(1-methylcyclobutyl)methyl]-2-pent-2-ynylcyclohexane is CCC#CCC1C(CC2(C)CCC2)C(CC)C(C(C)C2CC2)CC1(C)CC.
What is the InChIKey of 5-(1-cyclopropylethyl)-1,4-diethyl-1-methyl-3-[(1-methylcyclobutyl)methyl]-2-pent-2-ynylcyclohexane?
The InChIKey is DSXRXMDVVSZMIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46/c1-7-10-11-13-25-24(18-26(5)16-12-17-26)22(8-2)23(19-27(25,6)9-3)20(4)21-14-15-21/h20-25H,7-9,12-19H2,1-6H3.
What are the key properties of 5-(1-cyclopropylethyl)-1,4-diethyl-1-methyl-3-[(1-methylcyclobutyl)methyl]-2-pent-2-ynylcyclohexane?
5-(1-cyclopropylethyl)-1,4-diethyl-1-methyl-3-[(1-methylcyclobutyl)methyl]-2-pent-2-ynylcyclohexane has a molecular weight of 370.67 g/mol, XLogP of 8.11, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-cyclopropylethyl)-1,4-diethyl-1-methyl-3-[(1-methylcyclobutyl)methyl]-2-pent-2-ynylcyclohexane is sourced from PubChem (CID 91345690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).