didodecyl 2-phenylbutanedioate

C34H58O4 — CID 101304511

IUPACdidodecyl 2-phenylbutanedioate
SMILESCCCCCCCCCCCCOC(=O)CC(C(=O)OCCCCCCCCCCCC)c1ccccc1
InChIInChI=1S/C34H58O4/c1-3-5-7-9-11-13-15-17-19-24-28-37-33(35)30-32(31-26-22-21-23-27-31)34(36)38-29-25-20-18-16-14-12-10-8-6-4-2/h21-23,26-27,32H,3-20,24-25,28-30H2,1-2H3
InChIKeyWKPDIKZQPLGZFO-UHFFFAOYSA-N
MW530.83 g/mol
LogP10.09
Rot. Bonds26

About didodecyl 2-phenylbutanedioate

didodecyl 2-phenylbutanedioate (PubChem CID 101304511) has the molecular formula C34H58O4 and a molecular weight of 530.83 g/mol. Its IUPAC name is didodecyl 2-phenylbutanedioate.

Molecular Properties

Compound Namedidodecyl 2-phenylbutanedioate
PubChem CID101304511
Molecular FormulaC34H58O4
Molecular Weight530.83 g/mol
Exact Mass530.43
IUPAC Namedidodecyl 2-phenylbutanedioate
SMILESCCCCCCCCCCCCOC(=O)CC(C(=O)OCCCCCCCCCCCC)c1ccccc1
InChIInChI=1S/C34H58O4/c1-3-5-7-9-11-13-15-17-19-24-28-37-33(35)30-32(31-26-22-21-23-27-31)34(36)38-29-25-20-18-16-14-12-10-8-6-4-2/h21-23,26-27,32H,3-20,24-25,28-30H2,1-2H3
InChIKeyWKPDIKZQPLGZFO-UHFFFAOYSA-N
XLogP10.09
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 ≤ 510.09
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

diundecyl 2-phenylbutanedioate
CID 101304510
hexyl (2R)-2-phenylbutanoate
CID 10729236
nonyl 2-phenylbutanoate
CID 91710335
heptyl 2-phenylhexanoate
CID 67351180
bis(6-methylheptyl) 2-phenylbutanedioate
CID 175247194
octyl 3-methoxy-2-phenylpropanoate
CID 138629513
butyl 2-phenyltetradecanoate
CID 70564720
dodecyl 2-phenyl-2-sulfanylacetate
CID 22981929
dihexyl 2-phenylpropanedioate
CID 19931020
octyl 4-amino-3-phenylbutanoate
CID 69403918
pentyl 3-amino-3-phenylpropanoate;hydrochloride
CID 3071047
butyl 12-hydroxy-2-phenyloctadecanoate
CID 139643450

Frequently Asked Questions

What is the IUPAC name of didodecyl 2-phenylbutanedioate?
The IUPAC name of didodecyl 2-phenylbutanedioate (CID 101304511) is didodecyl 2-phenylbutanedioate.
What is the SMILES notation for didodecyl 2-phenylbutanedioate?
The canonical SMILES for didodecyl 2-phenylbutanedioate is CCCCCCCCCCCCOC(=O)CC(C(=O)OCCCCCCCCCCCC)c1ccccc1.
What is the InChIKey of didodecyl 2-phenylbutanedioate?
The InChIKey is WKPDIKZQPLGZFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H58O4/c1-3-5-7-9-11-13-15-17-19-24-28-37-33(35)30-32(31-26-22-21-23-27-31)34(36)38-29-25-20-18-16-14-12-10-8-6-4-2/h21-23,26-27,32H,3-20,24-25,28-30H2,1-2H3.
What are the key properties of didodecyl 2-phenylbutanedioate?
didodecyl 2-phenylbutanedioate has a molecular weight of 530.83 g/mol, XLogP of 10.09, 26 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for didodecyl 2-phenylbutanedioate is sourced from PubChem (CID 101304511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).