ethane;2-[4-(4-propylcyclohexyl)cyclohexyl]prop-2-enal

C20H36O — CID 142208121

IUPACethane;2-[4-(4-propylcyclohexyl)cyclohexyl]prop-2-enal
SMILESC=C(C=O)C1CCC(C2CCC(CCC)CC2)CC1.CC
InChIInChI=1S/C18H30O.C2H6/c1-3-4-15-5-7-17(8-6-15)18-11-9-16(10-12-18)14(2)13-19;1-2/h13,15-18H,2-12H2,1H3;1-2H3
InChIKeyKTASMIJFJHELCQ-UHFFFAOYSA-N
MW292.51 g/mol
LogP6.18
Rot. Bonds5

About ethane;2-[4-(4-propylcyclohexyl)cyclohexyl]prop-2-enal

ethane;2-[4-(4-propylcyclohexyl)cyclohexyl]prop-2-enal (PubChem CID 142208121) has the molecular formula C20H36O and a molecular weight of 292.51 g/mol. Its IUPAC name is ethane;2-[4-(4-propylcyclohexyl)cyclohexyl]prop-2-enal.

Molecular Properties

Compound Nameethane;2-[4-(4-propylcyclohexyl)cyclohexyl]prop-2-enal
PubChem CID142208121
Molecular FormulaC20H36O
Molecular Weight292.51 g/mol
Exact Mass292.28
IUPAC Nameethane;2-[4-(4-propylcyclohexyl)cyclohexyl]prop-2-enal
SMILESC=C(C=O)C1CCC(C2CCC(CCC)CC2)CC1.CC
InChIInChI=1S/C18H30O.C2H6/c1-3-4-15-5-7-17(8-6-15)18-11-9-16(10-12-18)14(2)13-19;1-2/h13,15-18H,2-12H2,1H3;1-2H3
InChIKeyKTASMIJFJHELCQ-UHFFFAOYSA-N
XLogP6.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.51
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-propyl-4-[1-[4-(4-propylcyclohexyl)cyclohexyl]prop-1-en-2-yl]cyclohexane
CID 54147269
3-chloro-1-[4-(4-propylcyclohexyl)cyclohexyl]propan-1-one
CID 175787154
1-[4-(2-fluoroethyl)cyclohexyl]-4-(4-propylcyclohexyl)cyclohexane
CID 18344057
1-(2-fluoroethyl)-4-(4-propylcyclohexyl)cyclohexane
CID 18344046
1-prop-2-enyl-4-(4-propylcyclohexyl)cyclohexane
CID 18724324
1-methyl-4-(4-propylcyclohexyl)cyclohexane
CID 543958
4-buta-1,3-dien-2-yloxybutyl 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 88949927
ethane;propane;propylcyclopropane
CID 145406182
[(3E)-penta-1,3-dienyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 88674306
2-[4-(4-butylcyclohexyl)cyclohexyl]prop-2-enoic acid
CID 66615371
ethane;(4-prop-2-enoyloxyphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 142301465
6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbaldehyde
CID 13039671

Frequently Asked Questions

What is the IUPAC name of ethane;2-[4-(4-propylcyclohexyl)cyclohexyl]prop-2-enal?
The IUPAC name of ethane;2-[4-(4-propylcyclohexyl)cyclohexyl]prop-2-enal (CID 142208121) is ethane;2-[4-(4-propylcyclohexyl)cyclohexyl]prop-2-enal.
What is the SMILES notation for ethane;2-[4-(4-propylcyclohexyl)cyclohexyl]prop-2-enal?
The canonical SMILES for ethane;2-[4-(4-propylcyclohexyl)cyclohexyl]prop-2-enal is C=C(C=O)C1CCC(C2CCC(CCC)CC2)CC1.CC.
What is the InChIKey of ethane;2-[4-(4-propylcyclohexyl)cyclohexyl]prop-2-enal?
The InChIKey is KTASMIJFJHELCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O.C2H6/c1-3-4-15-5-7-17(8-6-15)18-11-9-16(10-12-18)14(2)13-19;1-2/h13,15-18H,2-12H2,1H3;1-2H3.
What are the key properties of ethane;2-[4-(4-propylcyclohexyl)cyclohexyl]prop-2-enal?
ethane;2-[4-(4-propylcyclohexyl)cyclohexyl]prop-2-enal has a molecular weight of 292.51 g/mol, XLogP of 6.18, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[4-(4-propylcyclohexyl)cyclohexyl]prop-2-enal is sourced from PubChem (CID 142208121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).