2-(2-hydroxyethoxy)ethyl 3-(5-methyl-2-propan-2-ylcyclohexyl)prop-2-enoate;1-methyl-4-propan-2-ylcyclohexane

C27H50O4 — CID 69416859

IUPAC2-(2-hydroxyethoxy)ethyl 3-(5-methyl-2-propan-2-ylcyclohexyl)prop-2-enoate;1-methyl-4-propan-2-ylcyclohexane
SMILESCC1CCC(C(C)C)C(C=CC(=O)OCCOCCO)C1.CC1CCC(C(C)C)CC1
InChIInChI=1S/C17H30O4.C10H20/c1-13(2)16-6-4-14(3)12-15(16)5-7-17(19)21-11-10-20-9-8-18;1-8(2)10-6-4-9(3)5-7-10/h5,7,13-16,18H,4,6,8-12H2,1-3H3;8-10H,4-7H2,1-3H3
InChIKeyBXFWNQNCPOODNV-UHFFFAOYSA-N
MW438.69 g/mol
LogP6.27
Rot. Bonds9

About 2-(2-hydroxyethoxy)ethyl 3-(5-methyl-2-propan-2-ylcyclohexyl)prop-2-enoate;1-methyl-4-propan-2-ylcyclohexane

2-(2-hydroxyethoxy)ethyl 3-(5-methyl-2-propan-2-ylcyclohexyl)prop-2-enoate;1-methyl-4-propan-2-ylcyclohexane (PubChem CID 69416859) has the molecular formula C27H50O4 and a molecular weight of 438.69 g/mol. Its IUPAC name is 2-(2-hydroxyethoxy)ethyl 3-(5-methyl-2-propan-2-ylcyclohexyl)prop-2-enoate;1-methyl-4-propan-2-ylcyclohexane.

Molecular Properties

Compound Name2-(2-hydroxyethoxy)ethyl 3-(5-methyl-2-propan-2-ylcyclohexyl)prop-2-enoate;1-methyl-4-propan-2-ylcyclohexane
PubChem CID69416859
Molecular FormulaC27H50O4
Molecular Weight438.69 g/mol
Exact Mass438.37
IUPAC Name2-(2-hydroxyethoxy)ethyl 3-(5-methyl-2-propan-2-ylcyclohexyl)prop-2-enoate;1-methyl-4-propan-2-ylcyclohexane
SMILESCC1CCC(C(C)C)C(C=CC(=O)OCCOCCO)C1.CC1CCC(C(C)C)CC1
InChIInChI=1S/C17H30O4.C10H20/c1-13(2)16-6-4-14(3)12-15(16)5-7-17(19)21-11-10-20-9-8-18;1-8(2)10-6-4-9(3)5-7-10/h5,7,13-16,18H,4,6,8-12H2,1-3H3;8-10H,4-7H2,1-3H3
InChIKeyBXFWNQNCPOODNV-UHFFFAOYSA-N
XLogP6.27
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.69
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-hydroxyethoxy)ethyl 5-methyl-2-propan-2-ylcyclohexane-1-carboxylate
CID 21426272
2-[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]ethoxy]ethanol
CID 141258734
bis[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl] (Z)-but-2-enedioate
CID 87256441
2-[2-(2-hydroxyethoxy)ethoxy]ethyl 4-propan-2-ylpiperidine-1-carboxylate
CID 169283749
(E)-3-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]prop-2-enal
CID 131236652
2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethanol
CID 11651336
(Z)-4-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxobut-2-enoic acid
CID 88739197
1-O-(2,3-dihydroxypropyl) 4-O-(5-methyl-2-propan-2-ylcyclohexyl) but-2-enedioate
CID 68914350
2-[(1R,2S,5R)-2-ethenyl-5-methylcyclohexyl]oxyethyl 2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethyl carbonate
CID 163833047
(2S)-4-methyl-1,2-di(propan-2-yl)cyclohexane
CID 169042978
1-(5-methyl-2-propan-2-ylcyclohexyl)ethane-1,2-diol
CID 67111388
ethyl (E)-4-(5-methyl-2-propan-2-ylcyclohexyl)oxybut-2-enoate
CID 80545661

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethoxy)ethyl 3-(5-methyl-2-propan-2-ylcyclohexyl)prop-2-enoate;1-methyl-4-propan-2-ylcyclohexane?
The IUPAC name of 2-(2-hydroxyethoxy)ethyl 3-(5-methyl-2-propan-2-ylcyclohexyl)prop-2-enoate;1-methyl-4-propan-2-ylcyclohexane (CID 69416859) is 2-(2-hydroxyethoxy)ethyl 3-(5-methyl-2-propan-2-ylcyclohexyl)prop-2-enoate;1-methyl-4-propan-2-ylcyclohexane.
What is the SMILES notation for 2-(2-hydroxyethoxy)ethyl 3-(5-methyl-2-propan-2-ylcyclohexyl)prop-2-enoate;1-methyl-4-propan-2-ylcyclohexane?
The canonical SMILES for 2-(2-hydroxyethoxy)ethyl 3-(5-methyl-2-propan-2-ylcyclohexyl)prop-2-enoate;1-methyl-4-propan-2-ylcyclohexane is CC1CCC(C(C)C)C(C=CC(=O)OCCOCCO)C1.CC1CCC(C(C)C)CC1.
What is the InChIKey of 2-(2-hydroxyethoxy)ethyl 3-(5-methyl-2-propan-2-ylcyclohexyl)prop-2-enoate;1-methyl-4-propan-2-ylcyclohexane?
The InChIKey is BXFWNQNCPOODNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O4.C10H20/c1-13(2)16-6-4-14(3)12-15(16)5-7-17(19)21-11-10-20-9-8-18;1-8(2)10-6-4-9(3)5-7-10/h5,7,13-16,18H,4,6,8-12H2,1-3H3;8-10H,4-7H2,1-3H3.
What are the key properties of 2-(2-hydroxyethoxy)ethyl 3-(5-methyl-2-propan-2-ylcyclohexyl)prop-2-enoate;1-methyl-4-propan-2-ylcyclohexane?
2-(2-hydroxyethoxy)ethyl 3-(5-methyl-2-propan-2-ylcyclohexyl)prop-2-enoate;1-methyl-4-propan-2-ylcyclohexane has a molecular weight of 438.69 g/mol, XLogP of 6.27, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethoxy)ethyl 3-(5-methyl-2-propan-2-ylcyclohexyl)prop-2-enoate;1-methyl-4-propan-2-ylcyclohexane is sourced from PubChem (CID 69416859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).