dodecyl 2-[4-(2-dodecoxy-2-oxoethyl)phenyl]acetate

C34H58O4 — CID 160686951

IUPACdodecyl 2-[4-(2-dodecoxy-2-oxoethyl)phenyl]acetate
SMILESCCCCCCCCCCCCOC(=O)Cc1ccc(CC(=O)OCCCCCCCCCCCC)cc1
InChIInChI=1S/C34H58O4/c1-3-5-7-9-11-13-15-17-19-21-27-37-33(35)29-31-23-25-32(26-24-31)30-34(36)38-28-22-20-18-16-14-12-10-8-6-4-2/h23-26H,3-22,27-30H2,1-2H3
InChIKeyUGQNIWGKJNRRHP-UHFFFAOYSA-N
MW530.83 g/mol
LogP9.70
Rot. Bonds26

About dodecyl 2-[4-(2-dodecoxy-2-oxoethyl)phenyl]acetate

dodecyl 2-[4-(2-dodecoxy-2-oxoethyl)phenyl]acetate (PubChem CID 160686951) has the molecular formula C34H58O4 and a molecular weight of 530.83 g/mol. Its IUPAC name is dodecyl 2-[4-(2-dodecoxy-2-oxoethyl)phenyl]acetate.

Molecular Properties

Compound Namedodecyl 2-[4-(2-dodecoxy-2-oxoethyl)phenyl]acetate
PubChem CID160686951
Molecular FormulaC34H58O4
Molecular Weight530.83 g/mol
Exact Mass530.43
IUPAC Namedodecyl 2-[4-(2-dodecoxy-2-oxoethyl)phenyl]acetate
SMILESCCCCCCCCCCCCOC(=O)Cc1ccc(CC(=O)OCCCCCCCCCCCC)cc1
InChIInChI=1S/C34H58O4/c1-3-5-7-9-11-13-15-17-19-21-27-37-33(35)29-31-23-25-32(26-24-31)30-34(36)38-28-22-20-18-16-14-12-10-8-6-4-2/h23-26H,3-22,27-30H2,1-2H3
InChIKeyUGQNIWGKJNRRHP-UHFFFAOYSA-N
XLogP9.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.83
LogP ≤ 59.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

decyl 2-(4-phenylphenyl)acetate
CID 121280824
decyl 2-[4-(4-propylphenyl)phenyl]acetate
CID 121329523
octyl 2-phenylacetate;oxophosphanium
CID 160645862
ethyl 2-(4-hexoxyphenyl)acetate
CID 19797927
decyl 2-[4-(4-methoxyphenyl)phenyl]acetate
CID 121329524
hexadecyl 2-(3,5-dihydroxyphenyl)acetate
CID 155147414
propyl 2-(4-butylphenyl)acetate
CID 112724824
decyl 2-[4-(2-chlorophenyl)phenyl]acetate
CID 121325059
octadecyl 2-(3,4,5-trihydroxyphenyl)acetate
CID 155147439
6-[2-(4-iodophenyl)acetyl]oxyhexyl 2-(4-iodophenyl)acetate
CID 132581734
heptyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate
CID 155516196
hexyl 2-(6-acetylnaphthalen-2-yl)acetate
CID 21412609

Frequently Asked Questions

What is the IUPAC name of dodecyl 2-[4-(2-dodecoxy-2-oxoethyl)phenyl]acetate?
The IUPAC name of dodecyl 2-[4-(2-dodecoxy-2-oxoethyl)phenyl]acetate (CID 160686951) is dodecyl 2-[4-(2-dodecoxy-2-oxoethyl)phenyl]acetate.
What is the SMILES notation for dodecyl 2-[4-(2-dodecoxy-2-oxoethyl)phenyl]acetate?
The canonical SMILES for dodecyl 2-[4-(2-dodecoxy-2-oxoethyl)phenyl]acetate is CCCCCCCCCCCCOC(=O)Cc1ccc(CC(=O)OCCCCCCCCCCCC)cc1.
What is the InChIKey of dodecyl 2-[4-(2-dodecoxy-2-oxoethyl)phenyl]acetate?
The InChIKey is UGQNIWGKJNRRHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H58O4/c1-3-5-7-9-11-13-15-17-19-21-27-37-33(35)29-31-23-25-32(26-24-31)30-34(36)38-28-22-20-18-16-14-12-10-8-6-4-2/h23-26H,3-22,27-30H2,1-2H3.
What are the key properties of dodecyl 2-[4-(2-dodecoxy-2-oxoethyl)phenyl]acetate?
dodecyl 2-[4-(2-dodecoxy-2-oxoethyl)phenyl]acetate has a molecular weight of 530.83 g/mol, XLogP of 9.70, 26 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 2-[4-(2-dodecoxy-2-oxoethyl)phenyl]acetate is sourced from PubChem (CID 160686951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).