acetylene;methyl 2-[4-[2-methyl-4-[4-(4-methylcyclohexyl)phenyl]phenyl]phenoxy]acetate

C31H34O3 — CID 144549609

IUPACacetylene;methyl 2-[4-[2-methyl-4-[4-(4-methylcyclohexyl)phenyl]phenyl]phenoxy]acetate
SMILESC#C.COC(=O)COc1ccc(-c2ccc(-c3ccc(C4CCC(C)CC4)cc3)cc2C)cc1
InChIInChI=1S/C29H32O3.C2H2/c1-20-4-6-22(7-5-20)23-8-10-24(11-9-23)26-14-17-28(21(2)18-26)25-12-15-27(16-13-25)32-19-29(30)31-3;1-2/h8-18,20,22H,4-7,19H2,1-3H3;1-2H
InChIKeyVZHWHKSJXJEHRC-UHFFFAOYSA-N
MW454.61 g/mol
LogP7.42
Rot. Bonds6

About acetylene;methyl 2-[4-[2-methyl-4-[4-(4-methylcyclohexyl)phenyl]phenyl]phenoxy]acetate

acetylene;methyl 2-[4-[2-methyl-4-[4-(4-methylcyclohexyl)phenyl]phenyl]phenoxy]acetate (PubChem CID 144549609) has the molecular formula C31H34O3 and a molecular weight of 454.61 g/mol. Its IUPAC name is acetylene;methyl 2-[4-[2-methyl-4-[4-(4-methylcyclohexyl)phenyl]phenyl]phenoxy]acetate.

Molecular Properties

Compound Nameacetylene;methyl 2-[4-[2-methyl-4-[4-(4-methylcyclohexyl)phenyl]phenyl]phenoxy]acetate
PubChem CID144549609
Molecular FormulaC31H34O3
Molecular Weight454.61 g/mol
Exact Mass454.25
IUPAC Nameacetylene;methyl 2-[4-[2-methyl-4-[4-(4-methylcyclohexyl)phenyl]phenyl]phenoxy]acetate
SMILESC#C.COC(=O)COc1ccc(-c2ccc(-c3ccc(C4CCC(C)CC4)cc3)cc2C)cc1
InChIInChI=1S/C29H32O3.C2H2/c1-20-4-6-22(7-5-20)23-8-10-24(11-9-23)26-14-17-28(21(2)18-26)25-12-15-27(16-13-25)32-19-29(30)31-3;1-2/h8-18,20,22H,4-7,19H2,1-3H3;1-2H
InChIKeyVZHWHKSJXJEHRC-UHFFFAOYSA-N
XLogP7.42
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.61
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[4-(4-methylphenyl)phenoxy]acetate
CID 2791912
2-methyl-1-[4-(4-methylcyclohexyl)phenyl]-4-[2-(4-methylphenyl)ethyl]benzene
CID 59931336
3-[2-(hydroxymethyl)-5-[2-methyl-4-[4-(4-methylcyclohexyl)phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate
CID 145122923
[5-(2-hydroxyethoxy)-2-[4-(4-methylcyclohexyl)phenyl]phenyl] 2-methylprop-2-enoate
CID 145122769
6-[4-[4-[3-methyl-4-(4-methylphenyl)phenyl]cyclohexyl]phenoxy]hexyl prop-2-enoate
CID 144623901
2-chloro-1-[4-[(2R)-2-methylbutoxy]phenyl]-4-[4-(4-methylcyclohexyl)phenyl]benzene
CID 144549629
[4-(4-methylcyclohexyl)phenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;2-methyl-1-(4-methylcyclohexyl)-4-[4-(4-methylcyclohexyl)phenyl]benzene
CID 159874252
methyl 2-(5-cyclopentyl-2-methylphenoxy)acetate
CID 165142972
2-fluoro-4-(4-methylcyclohexyl)-1-[4-(4-methylcyclohexyl)phenyl]benzene;[4-(4-methylcyclohexyl)phenyl] 3,4,5-trimethylbenzoate;molecular hydrogen;1,2,3-trimethyl-5-[(4-methylcyclohexyl)methyl]benzene
CID 158581176
methyl 2-[4-[3-[3,5-bis[4-(2-methoxy-2-oxoethoxy)phenyl]cyclohexyl]-5-[4-(2-methoxy-2-oxoethoxy)phenyl]cyclohexyl]phenoxy]acetate;methyl 2-[4-[3,5-bis[4-(2-methoxy-2-oxoethoxy)phenyl]cyclohexyl]phenoxy]acetate;methyl 2-[4-[4-[[4-[4-(2-methoxy-2-oxoethoxy)phenyl]cyclohexyl]methyl]cyclohexyl]phenoxy]acetate;methyl 2-[4-[4-[2-[4-[4-(2-methoxy-2-oxoethoxy)phenyl]cyclohexyl]propan-2-yl]cyclohexyl]phenoxy]acetate
CID 160762690
[4-(4-methylcyclohexyl)phenyl] 4-(2-oxobut-3-enoxy)benzoate
CID 121338868
1-[4-(4-cyclopropylphenyl)-3-methylphenyl]-N-methylmethanamine
CID 142025209

Frequently Asked Questions

What is the IUPAC name of acetylene;methyl 2-[4-[2-methyl-4-[4-(4-methylcyclohexyl)phenyl]phenyl]phenoxy]acetate?
The IUPAC name of acetylene;methyl 2-[4-[2-methyl-4-[4-(4-methylcyclohexyl)phenyl]phenyl]phenoxy]acetate (CID 144549609) is acetylene;methyl 2-[4-[2-methyl-4-[4-(4-methylcyclohexyl)phenyl]phenyl]phenoxy]acetate.
What is the SMILES notation for acetylene;methyl 2-[4-[2-methyl-4-[4-(4-methylcyclohexyl)phenyl]phenyl]phenoxy]acetate?
The canonical SMILES for acetylene;methyl 2-[4-[2-methyl-4-[4-(4-methylcyclohexyl)phenyl]phenyl]phenoxy]acetate is C#C.COC(=O)COc1ccc(-c2ccc(-c3ccc(C4CCC(C)CC4)cc3)cc2C)cc1.
What is the InChIKey of acetylene;methyl 2-[4-[2-methyl-4-[4-(4-methylcyclohexyl)phenyl]phenyl]phenoxy]acetate?
The InChIKey is VZHWHKSJXJEHRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32O3.C2H2/c1-20-4-6-22(7-5-20)23-8-10-24(11-9-23)26-14-17-28(21(2)18-26)25-12-15-27(16-13-25)32-19-29(30)31-3;1-2/h8-18,20,22H,4-7,19H2,1-3H3;1-2H.
What are the key properties of acetylene;methyl 2-[4-[2-methyl-4-[4-(4-methylcyclohexyl)phenyl]phenyl]phenoxy]acetate?
acetylene;methyl 2-[4-[2-methyl-4-[4-(4-methylcyclohexyl)phenyl]phenyl]phenoxy]acetate has a molecular weight of 454.61 g/mol, XLogP of 7.42, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;methyl 2-[4-[2-methyl-4-[4-(4-methylcyclohexyl)phenyl]phenyl]phenoxy]acetate is sourced from PubChem (CID 144549609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).