4-methyl-1-[1-(5-methyl-2-propan-2-ylcyclohexyl)-3-[3-(4-methyl-2-propan-2-ylcyclohexyl)-3-(5-methyl-2-propan-2-ylcyclohexyl)prop-2-enoxy]prop-1-enyl]-2-propan-2-ylcyclohexane

C46H82O — CID 139844888

IUPAC4-methyl-1-[1-(5-methyl-2-propan-2-ylcyclohexyl)-3-[3-(4-methyl-2-propan-2-ylcyclohexyl)-3-(5-methyl-2-propan-2-ylcyclohexyl)prop-2-enoxy]prop-1-enyl]-2-propan-2-ylcyclohexane
SMILESCC1CCC(C(C)C)C(C(=CCOCC=C(C2CC(C)CCC2C(C)C)C2CCC(C)CC2C(C)C)C2CCC(C)CC2C(C)C)C1
InChIInChI=1S/C46H82O/c1-29(2)37-17-13-35(11)27-45(37)41(39-19-15-33(9)25-43(39)31(5)6)21-23-47-24-22-42(40-20-16-34(10)26-44(40)32(7)8)46-28-36(12)14-18-38(46)30(3)4/h21-22,29-40,43-46H,13-20,23-28H2,1-12H3
InChIKeyGQKBZPUUSMAWBQ-UHFFFAOYSA-N
MW651.16 g/mol
LogP13.69
Rot. Bonds12

About 4-methyl-1-[1-(5-methyl-2-propan-2-ylcyclohexyl)-3-[3-(4-methyl-2-propan-2-ylcyclohexyl)-3-(5-methyl-2-propan-2-ylcyclohexyl)prop-2-enoxy]prop-1-enyl]-2-propan-2-ylcyclohexane

4-methyl-1-[1-(5-methyl-2-propan-2-ylcyclohexyl)-3-[3-(4-methyl-2-propan-2-ylcyclohexyl)-3-(5-methyl-2-propan-2-ylcyclohexyl)prop-2-enoxy]prop-1-enyl]-2-propan-2-ylcyclohexane (PubChem CID 139844888) has the molecular formula C46H82O and a molecular weight of 651.16 g/mol. Its IUPAC name is 4-methyl-1-[1-(5-methyl-2-propan-2-ylcyclohexyl)-3-[3-(4-methyl-2-propan-2-ylcyclohexyl)-3-(5-methyl-2-propan-2-ylcyclohexyl)prop-2-enoxy]prop-1-enyl]-2-propan-2-ylcyclohexane.

Molecular Properties

Compound Name4-methyl-1-[1-(5-methyl-2-propan-2-ylcyclohexyl)-3-[3-(4-methyl-2-propan-2-ylcyclohexyl)-3-(5-methyl-2-propan-2-ylcyclohexyl)prop-2-enoxy]prop-1-enyl]-2-propan-2-ylcyclohexane
PubChem CID139844888
Molecular FormulaC46H82O
Molecular Weight651.16 g/mol
Exact Mass650.64
IUPAC Name4-methyl-1-[1-(5-methyl-2-propan-2-ylcyclohexyl)-3-[3-(4-methyl-2-propan-2-ylcyclohexyl)-3-(5-methyl-2-propan-2-ylcyclohexyl)prop-2-enoxy]prop-1-enyl]-2-propan-2-ylcyclohexane
SMILESCC1CCC(C(C)C)C(C(=CCOCC=C(C2CC(C)CCC2C(C)C)C2CCC(C)CC2C(C)C)C2CCC(C)CC2C(C)C)C1
InChIInChI=1S/C46H82O/c1-29(2)37-17-13-35(11)27-45(37)41(39-19-15-33(9)25-43(39)31(5)6)21-23-47-24-22-42(40-20-16-34(10)26-44(40)32(7)8)46-28-36(12)14-18-38(46)30(3)4/h21-22,29-40,43-46H,13-20,23-28H2,1-12H3
InChIKeyGQKBZPUUSMAWBQ-UHFFFAOYSA-N
XLogP13.69
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.16
LogP ≤ 513.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-methyl-1-[1-(5-methyl-2-propan-2-ylcyclohexyl)-3-[3-(4-methyl-2-propan-2-ylcyclohexyl)-3-(5-methyl-2-propan-2-ylcyclohexyl)prop-2-enoxy]prop-1-enyl]-2-propan-2-ylcyclohexane with MolForge

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Related Compounds

5-methyl-2-propan-2-ylcyclohexane-1-carboxylic acid;hydrochloride
CID 66645461
4-methyl-2-[3-(5-methyl-2-propan-2-ylcyclohexyl)buta-1,3-dien-2-yl]-1-propan-2-ylcyclohexane
CID 54004505
(2S)-4-methyl-1,2-di(propan-2-yl)cyclohexane
CID 169042978
2,4-bis(5-methyl-2-propan-2-ylcyclohexyl)penta-2,3-dienedioic acid
CID 22468078
(1Z,1R,2S,5R)-5-methyl-2-propan-2-yl-N-(triethylazaniumyl)cyclohexane-1-carboximidate
CID 177471787
2-(2-hydroxyethoxy)ethyl 5-methyl-2-propan-2-ylcyclohexane-1-carboxylate
CID 21426272
1-(5-methyl-2-propan-2-ylcyclohexyl)ethane-1,2-diol
CID 67111388
trans-(1R,2S)-N-ethyl-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 89464561
(1R,2S,5R)-N-ethyl-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 7168187
(1R)-N-ethyl-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 90384157
5-methyl-N-oxo-2-propan-2-ylcyclohexane-1-carboxamide
CID 87694717
(1R,2S,5R)-N,5-dimethyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 58330084

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[1-(5-methyl-2-propan-2-ylcyclohexyl)-3-[3-(4-methyl-2-propan-2-ylcyclohexyl)-3-(5-methyl-2-propan-2-ylcyclohexyl)prop-2-enoxy]prop-1-enyl]-2-propan-2-ylcyclohexane?
The IUPAC name of 4-methyl-1-[1-(5-methyl-2-propan-2-ylcyclohexyl)-3-[3-(4-methyl-2-propan-2-ylcyclohexyl)-3-(5-methyl-2-propan-2-ylcyclohexyl)prop-2-enoxy]prop-1-enyl]-2-propan-2-ylcyclohexane (CID 139844888) is 4-methyl-1-[1-(5-methyl-2-propan-2-ylcyclohexyl)-3-[3-(4-methyl-2-propan-2-ylcyclohexyl)-3-(5-methyl-2-propan-2-ylcyclohexyl)prop-2-enoxy]prop-1-enyl]-2-propan-2-ylcyclohexane.
What is the SMILES notation for 4-methyl-1-[1-(5-methyl-2-propan-2-ylcyclohexyl)-3-[3-(4-methyl-2-propan-2-ylcyclohexyl)-3-(5-methyl-2-propan-2-ylcyclohexyl)prop-2-enoxy]prop-1-enyl]-2-propan-2-ylcyclohexane?
The canonical SMILES for 4-methyl-1-[1-(5-methyl-2-propan-2-ylcyclohexyl)-3-[3-(4-methyl-2-propan-2-ylcyclohexyl)-3-(5-methyl-2-propan-2-ylcyclohexyl)prop-2-enoxy]prop-1-enyl]-2-propan-2-ylcyclohexane is CC1CCC(C(C)C)C(C(=CCOCC=C(C2CC(C)CCC2C(C)C)C2CCC(C)CC2C(C)C)C2CCC(C)CC2C(C)C)C1.
What is the InChIKey of 4-methyl-1-[1-(5-methyl-2-propan-2-ylcyclohexyl)-3-[3-(4-methyl-2-propan-2-ylcyclohexyl)-3-(5-methyl-2-propan-2-ylcyclohexyl)prop-2-enoxy]prop-1-enyl]-2-propan-2-ylcyclohexane?
The InChIKey is GQKBZPUUSMAWBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H82O/c1-29(2)37-17-13-35(11)27-45(37)41(39-19-15-33(9)25-43(39)31(5)6)21-23-47-24-22-42(40-20-16-34(10)26-44(40)32(7)8)46-28-36(12)14-18-38(46)30(3)4/h21-22,29-40,43-46H,13-20,23-28H2,1-12H3.
What are the key properties of 4-methyl-1-[1-(5-methyl-2-propan-2-ylcyclohexyl)-3-[3-(4-methyl-2-propan-2-ylcyclohexyl)-3-(5-methyl-2-propan-2-ylcyclohexyl)prop-2-enoxy]prop-1-enyl]-2-propan-2-ylcyclohexane?
4-methyl-1-[1-(5-methyl-2-propan-2-ylcyclohexyl)-3-[3-(4-methyl-2-propan-2-ylcyclohexyl)-3-(5-methyl-2-propan-2-ylcyclohexyl)prop-2-enoxy]prop-1-enyl]-2-propan-2-ylcyclohexane has a molecular weight of 651.16 g/mol, XLogP of 13.69, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[1-(5-methyl-2-propan-2-ylcyclohexyl)-3-[3-(4-methyl-2-propan-2-ylcyclohexyl)-3-(5-methyl-2-propan-2-ylcyclohexyl)prop-2-enoxy]prop-1-enyl]-2-propan-2-ylcyclohexane is sourced from PubChem (CID 139844888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).