2-[3-ethyl-4-(4-pentylcyclohexyl)phenoxy]ethyl 2-methylprop-2-enoate;N-methylmethanamine

C27H45NO3 — CID 142282043

IUPAC2-[3-ethyl-4-(4-pentylcyclohexyl)phenoxy]ethyl 2-methylprop-2-enoate;N-methylmethanamine
SMILESC=C(C)C(=O)OCCOc1ccc(C2CCC(CCCCC)CC2)c(CC)c1.CNC
InChIInChI=1S/C25H38O3.C2H7N/c1-5-7-8-9-20-10-12-22(13-11-20)24-15-14-23(18-21(24)6-2)27-16-17-28-25(26)19(3)4;1-3-2/h14-15,18,20,22H,3,5-13,16-17H2,1-2,4H3;3H,1-2H3
InChIKeyAEIOKFZCSXIZTG-UHFFFAOYSA-N
MW431.66 g/mol
LogP6.44
Rot. Bonds11

About 2-[3-ethyl-4-(4-pentylcyclohexyl)phenoxy]ethyl 2-methylprop-2-enoate;N-methylmethanamine

2-[3-ethyl-4-(4-pentylcyclohexyl)phenoxy]ethyl 2-methylprop-2-enoate;N-methylmethanamine (PubChem CID 142282043) has the molecular formula C27H45NO3 and a molecular weight of 431.66 g/mol. Its IUPAC name is 2-[3-ethyl-4-(4-pentylcyclohexyl)phenoxy]ethyl 2-methylprop-2-enoate;N-methylmethanamine.

Molecular Properties

Compound Name2-[3-ethyl-4-(4-pentylcyclohexyl)phenoxy]ethyl 2-methylprop-2-enoate;N-methylmethanamine
PubChem CID142282043
Molecular FormulaC27H45NO3
Molecular Weight431.66 g/mol
Exact Mass431.34
IUPAC Name2-[3-ethyl-4-(4-pentylcyclohexyl)phenoxy]ethyl 2-methylprop-2-enoate;N-methylmethanamine
SMILESC=C(C)C(=O)OCCOc1ccc(C2CCC(CCCCC)CC2)c(CC)c1.CNC
InChIInChI=1S/C25H38O3.C2H7N/c1-5-7-8-9-20-10-12-22(13-11-20)24-15-14-23(18-21(24)6-2)27-16-17-28-25(26)19(3)4;1-3-2/h14-15,18,20,22H,3,5-13,16-17H2,1-2,4H3;3H,1-2H3
InChIKeyAEIOKFZCSXIZTG-UHFFFAOYSA-N
XLogP6.44
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.66
LogP ≤ 56.44
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

4-[6-(2-methylprop-2-enoyloxy)hexoxy]-2-[4-(4-pentylcyclohexyl)cyclohexyl]benzoic acid
CID 70389163
2-[5-(2-hydroxyethoxy)-2-(4-methylcyclohexyl)phenyl]ethyl 2-methylprop-2-enoate
CID 134200465
6-[4-(4-pentylcyclohexyl)phenoxy]hexyl 6-(2-methylprop-2-enoyloxy)hexanoate
CID 58019591
2-[2-(3-hydroxypropyl)-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-5-(4-pentylcyclohexyl)phenoxy]ethyl 2-methylprop-2-enoate
CID 134193181
4-[4-[4-[4-(2-methylprop-2-enoyloxy)-2-(4-pentylcyclohexyl)phenyl]phenyl]phenoxy]butyl 2-(methoxymethyl)prop-2-enoate
CID 146668143
2-methyl-4-octoxy-1-(4-pentylcyclohexyl)benzene
CID 19008042
3-[2-(2-hydroxyethoxy)-5-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]propyl 2-methylprop-2-enoate
CID 134193424
4-octoxy-2-[4-(4-pentylcyclohexyl)cyclohexyl]benzoic acid
CID 67791494
[4-[6-[3-ethyl-4-(4-hexylcyclohexyl)phenyl]naphthalen-2-yl]-3-(2-methylprop-2-enoyloxy)butyl] 2-(hydroxymethyl)prop-2-enoate
CID 134246070
2-[4-(4-pentylcyclohexyl)phenoxy]ethyl propanoate
CID 166645664
[4-[4-[4-[2-[2-(methoxymethyl)prop-2-enoyloxy]ethoxy]-2-(4-pentylcyclohexyl)phenyl]phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate
CID 146668165
2-[2-(2-hydroxyethyl)-5-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethyl 2-methylprop-2-enoate
CID 134193326

Frequently Asked Questions

What is the IUPAC name of 2-[3-ethyl-4-(4-pentylcyclohexyl)phenoxy]ethyl 2-methylprop-2-enoate;N-methylmethanamine?
The IUPAC name of 2-[3-ethyl-4-(4-pentylcyclohexyl)phenoxy]ethyl 2-methylprop-2-enoate;N-methylmethanamine (CID 142282043) is 2-[3-ethyl-4-(4-pentylcyclohexyl)phenoxy]ethyl 2-methylprop-2-enoate;N-methylmethanamine.
What is the SMILES notation for 2-[3-ethyl-4-(4-pentylcyclohexyl)phenoxy]ethyl 2-methylprop-2-enoate;N-methylmethanamine?
The canonical SMILES for 2-[3-ethyl-4-(4-pentylcyclohexyl)phenoxy]ethyl 2-methylprop-2-enoate;N-methylmethanamine is C=C(C)C(=O)OCCOc1ccc(C2CCC(CCCCC)CC2)c(CC)c1.CNC.
What is the InChIKey of 2-[3-ethyl-4-(4-pentylcyclohexyl)phenoxy]ethyl 2-methylprop-2-enoate;N-methylmethanamine?
The InChIKey is AEIOKFZCSXIZTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38O3.C2H7N/c1-5-7-8-9-20-10-12-22(13-11-20)24-15-14-23(18-21(24)6-2)27-16-17-28-25(26)19(3)4;1-3-2/h14-15,18,20,22H,3,5-13,16-17H2,1-2,4H3;3H,1-2H3.
What are the key properties of 2-[3-ethyl-4-(4-pentylcyclohexyl)phenoxy]ethyl 2-methylprop-2-enoate;N-methylmethanamine?
2-[3-ethyl-4-(4-pentylcyclohexyl)phenoxy]ethyl 2-methylprop-2-enoate;N-methylmethanamine has a molecular weight of 431.66 g/mol, XLogP of 6.44, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethyl-4-(4-pentylcyclohexyl)phenoxy]ethyl 2-methylprop-2-enoate;N-methylmethanamine is sourced from PubChem (CID 142282043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).