ethyl 2-(4-heptoxyphenyl)-2-(4-methylphenyl)acetate

C24H32O3 — CID 54086655

IUPACethyl 2-(4-heptoxyphenyl)-2-(4-methylphenyl)acetate
SMILESCCCCCCCOc1ccc(C(C(=O)OCC)c2ccc(C)cc2)cc1
InChIInChI=1S/C24H32O3/c1-4-6-7-8-9-18-27-22-16-14-21(15-17-22)23(24(25)26-5-2)20-12-10-19(3)11-13-20/h10-17,23H,4-9,18H2,1-3H3
InChIKeyMQYXEKBVWRDVAN-UHFFFAOYSA-N
MW368.52 g/mol
LogP6.04
Rot. Bonds11

About ethyl 2-(4-heptoxyphenyl)-2-(4-methylphenyl)acetate

ethyl 2-(4-heptoxyphenyl)-2-(4-methylphenyl)acetate (PubChem CID 54086655) has the molecular formula C24H32O3 and a molecular weight of 368.52 g/mol. Its IUPAC name is ethyl 2-(4-heptoxyphenyl)-2-(4-methylphenyl)acetate.

Molecular Properties

Compound Nameethyl 2-(4-heptoxyphenyl)-2-(4-methylphenyl)acetate
PubChem CID54086655
Molecular FormulaC24H32O3
Molecular Weight368.52 g/mol
Exact Mass368.24
IUPAC Nameethyl 2-(4-heptoxyphenyl)-2-(4-methylphenyl)acetate
SMILESCCCCCCCOc1ccc(C(C(=O)OCC)c2ccc(C)cc2)cc1
InChIInChI=1S/C24H32O3/c1-4-6-7-8-9-18-27-22-16-14-21(15-17-22)23(24(25)26-5-2)20-12-10-19(3)11-13-20/h10-17,23H,4-9,18H2,1-3H3
InChIKeyMQYXEKBVWRDVAN-UHFFFAOYSA-N
XLogP6.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.52
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-butoxyphenyl)-(4-methylphenyl)methanamine
CID 105092574
ethyl 4-octoxybenzoate
CID 18955745
ethyl 4-decoxybenzoate
CID 3706251
1-(4-pentoxyphenyl)ethanone;1,4-xylene
CID 142206673
(4-hexoxyphenyl) 4-methylbenzoate
CID 7573884
bis(4-octoxyphenyl)methanol
CID 139262063
1-O-ethyl 3-O-(4-octoxyphenyl) 2-ethylpropanedioate
CID 57046467
1-(4-dodecoxyphenyl)ethyl carbamate
CID 67909765
2-(4-ethoxyphenyl)-2-(4-methylphenyl)acetic acid
CID 82023855
ethyl (Z)-2-[4-[(Z)-octadec-9-enoxy]phenyl]octadec-9-enoate
CID 67397907
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-heptoxyphenyl)-2-(4-methylphenyl)acetate?
The IUPAC name of ethyl 2-(4-heptoxyphenyl)-2-(4-methylphenyl)acetate (CID 54086655) is ethyl 2-(4-heptoxyphenyl)-2-(4-methylphenyl)acetate.
What is the SMILES notation for ethyl 2-(4-heptoxyphenyl)-2-(4-methylphenyl)acetate?
The canonical SMILES for ethyl 2-(4-heptoxyphenyl)-2-(4-methylphenyl)acetate is CCCCCCCOc1ccc(C(C(=O)OCC)c2ccc(C)cc2)cc1.
What is the InChIKey of ethyl 2-(4-heptoxyphenyl)-2-(4-methylphenyl)acetate?
The InChIKey is MQYXEKBVWRDVAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O3/c1-4-6-7-8-9-18-27-22-16-14-21(15-17-22)23(24(25)26-5-2)20-12-10-19(3)11-13-20/h10-17,23H,4-9,18H2,1-3H3.
What are the key properties of ethyl 2-(4-heptoxyphenyl)-2-(4-methylphenyl)acetate?
ethyl 2-(4-heptoxyphenyl)-2-(4-methylphenyl)acetate has a molecular weight of 368.52 g/mol, XLogP of 6.04, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-heptoxyphenyl)-2-(4-methylphenyl)acetate is sourced from PubChem (CID 54086655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).