acetaldehyde;N,N-dimethylmethanamine;1-[(Z)-8-ethyl-2,3,6-trimethyl-7,10-dimethylidenedodec-8-enyl]-2-methyl-4-(4-pentylcyclohexyl)cyclohexane

C42H79NO — CID 145235118

IUPACacetaldehyde;N,N-dimethylmethanamine;1-[(Z)-8-ethyl-2,3,6-trimethyl-7,10-dimethylidenedodec-8-enyl]-2-methyl-4-(4-pentylcyclohexyl)cyclohexane
SMILESC=C(/C=C(/CC)C(=C)C(C)CCC(C)C(C)CC1CCC(C2CCC(CCCCC)CC2)CC1C)CC.CC=O.CN(C)C
InChIInChI=1S/C37H66.C3H9N.C2H4O/c1-10-13-14-15-33-18-20-35(21-19-33)37-23-22-36(31(8)26-37)25-30(7)28(5)16-17-29(6)32(9)34(12-3)24-27(4)11-2;1-4(2)3;1-2-3/h24,28-31,33,35-37H,4,9-23,25-26H2,1-3,5-8H3;1-3H3;2H,1H3/b34-24-;;
InChIKeySKJRIWLSUDYJSO-NEIQUHQMSA-N
MW614.10 g/mol
LogP12.75
Rot. Bonds16

About acetaldehyde;N,N-dimethylmethanamine;1-[(Z)-8-ethyl-2,3,6-trimethyl-7,10-dimethylidenedodec-8-enyl]-2-methyl-4-(4-pentylcyclohexyl)cyclohexane

acetaldehyde;N,N-dimethylmethanamine;1-[(Z)-8-ethyl-2,3,6-trimethyl-7,10-dimethylidenedodec-8-enyl]-2-methyl-4-(4-pentylcyclohexyl)cyclohexane (PubChem CID 145235118) has the molecular formula C42H79NO and a molecular weight of 614.10 g/mol. Its IUPAC name is acetaldehyde;N,N-dimethylmethanamine;1-[(Z)-8-ethyl-2,3,6-trimethyl-7,10-dimethylidenedodec-8-enyl]-2-methyl-4-(4-pentylcyclohexyl)cyclohexane.

Molecular Properties

Compound Nameacetaldehyde;N,N-dimethylmethanamine;1-[(Z)-8-ethyl-2,3,6-trimethyl-7,10-dimethylidenedodec-8-enyl]-2-methyl-4-(4-pentylcyclohexyl)cyclohexane
PubChem CID145235118
Molecular FormulaC42H79NO
Molecular Weight614.10 g/mol
Exact Mass613.62
IUPAC Nameacetaldehyde;N,N-dimethylmethanamine;1-[(Z)-8-ethyl-2,3,6-trimethyl-7,10-dimethylidenedodec-8-enyl]-2-methyl-4-(4-pentylcyclohexyl)cyclohexane
SMILESC=C(/C=C(/CC)C(=C)C(C)CCC(C)C(C)CC1CCC(C2CCC(CCCCC)CC2)CC1C)CC.CC=O.CN(C)C
InChIInChI=1S/C37H66.C3H9N.C2H4O/c1-10-13-14-15-33-18-20-35(21-19-33)37-23-22-36(31(8)26-37)25-30(7)28(5)16-17-29(6)32(9)34(12-3)24-27(4)11-2;1-4(2)3;1-2-3/h24,28-31,33,35-37H,4,9-23,25-26H2,1-3,5-8H3;1-3H3;2H,1H3/b34-24-;;
InChIKeySKJRIWLSUDYJSO-NEIQUHQMSA-N
XLogP12.75
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.10
LogP ≤ 512.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetaldehyde;N,N-dimethylmethanamine;1-[(Z)-8-ethyl-2,3,6-trimethyl-7,10-dimethylidenedodec-8-enyl]-2-methyl-4-(4-pentylcyclohexyl)cyclohexane?
The IUPAC name of acetaldehyde;N,N-dimethylmethanamine;1-[(Z)-8-ethyl-2,3,6-trimethyl-7,10-dimethylidenedodec-8-enyl]-2-methyl-4-(4-pentylcyclohexyl)cyclohexane (CID 145235118) is acetaldehyde;N,N-dimethylmethanamine;1-[(Z)-8-ethyl-2,3,6-trimethyl-7,10-dimethylidenedodec-8-enyl]-2-methyl-4-(4-pentylcyclohexyl)cyclohexane.
What is the SMILES notation for acetaldehyde;N,N-dimethylmethanamine;1-[(Z)-8-ethyl-2,3,6-trimethyl-7,10-dimethylidenedodec-8-enyl]-2-methyl-4-(4-pentylcyclohexyl)cyclohexane?
The canonical SMILES for acetaldehyde;N,N-dimethylmethanamine;1-[(Z)-8-ethyl-2,3,6-trimethyl-7,10-dimethylidenedodec-8-enyl]-2-methyl-4-(4-pentylcyclohexyl)cyclohexane is C=C(/C=C(/CC)C(=C)C(C)CCC(C)C(C)CC1CCC(C2CCC(CCCCC)CC2)CC1C)CC.CC=O.CN(C)C.
What is the InChIKey of acetaldehyde;N,N-dimethylmethanamine;1-[(Z)-8-ethyl-2,3,6-trimethyl-7,10-dimethylidenedodec-8-enyl]-2-methyl-4-(4-pentylcyclohexyl)cyclohexane?
The InChIKey is SKJRIWLSUDYJSO-NEIQUHQMSA-N. The full InChI is InChI=1S/C37H66.C3H9N.C2H4O/c1-10-13-14-15-33-18-20-35(21-19-33)37-23-22-36(31(8)26-37)25-30(7)28(5)16-17-29(6)32(9)34(12-3)24-27(4)11-2;1-4(2)3;1-2-3/h24,28-31,33,35-37H,4,9-23,25-26H2,1-3,5-8H3;1-3H3;2H,1H3/b34-24-;;.
What are the key properties of acetaldehyde;N,N-dimethylmethanamine;1-[(Z)-8-ethyl-2,3,6-trimethyl-7,10-dimethylidenedodec-8-enyl]-2-methyl-4-(4-pentylcyclohexyl)cyclohexane?
acetaldehyde;N,N-dimethylmethanamine;1-[(Z)-8-ethyl-2,3,6-trimethyl-7,10-dimethylidenedodec-8-enyl]-2-methyl-4-(4-pentylcyclohexyl)cyclohexane has a molecular weight of 614.10 g/mol, XLogP of 12.75, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;N,N-dimethylmethanamine;1-[(Z)-8-ethyl-2,3,6-trimethyl-7,10-dimethylidenedodec-8-enyl]-2-methyl-4-(4-pentylcyclohexyl)cyclohexane is sourced from PubChem (CID 145235118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).