dimethyl 2,14-dimethyl-8-oxo-2,14-diphenylpentadecanedioate

C31H42O5 — CID 20631202

IUPACdimethyl 2,14-dimethyl-8-oxo-2,14-diphenylpentadecanedioate
SMILESCOC(=O)C(C)(CCCCCC(=O)CCCCCC(C)(C(=O)OC)c1ccccc1)c1ccccc1
InChIInChI=1S/C31H42O5/c1-30(28(33)35-3,25-17-9-5-10-18-25)23-15-7-13-21-27(32)22-14-8-16-24-31(2,29(34)36-4)26-19-11-6-12-20-26/h5-6,9-12,17-20H,7-8,13-16,21-24H2,1-4H3
InChIKeyMPEMXWNNWKCMIT-UHFFFAOYSA-N
MW494.67 g/mol
LogP6.72
Rot. Bonds16

About dimethyl 2,14-dimethyl-8-oxo-2,14-diphenylpentadecanedioate

dimethyl 2,14-dimethyl-8-oxo-2,14-diphenylpentadecanedioate (PubChem CID 20631202) has the molecular formula C31H42O5 and a molecular weight of 494.67 g/mol. Its IUPAC name is dimethyl 2,14-dimethyl-8-oxo-2,14-diphenylpentadecanedioate.

Molecular Properties

Compound Namedimethyl 2,14-dimethyl-8-oxo-2,14-diphenylpentadecanedioate
PubChem CID20631202
Molecular FormulaC31H42O5
Molecular Weight494.67 g/mol
Exact Mass494.30
IUPAC Namedimethyl 2,14-dimethyl-8-oxo-2,14-diphenylpentadecanedioate
SMILESCOC(=O)C(C)(CCCCCC(=O)CCCCCC(C)(C(=O)OC)c1ccccc1)c1ccccc1
InChIInChI=1S/C31H42O5/c1-30(28(33)35-3,25-17-9-5-10-18-25)23-15-7-13-21-27(32)22-14-8-16-24-31(2,29(34)36-4)26-19-11-6-12-20-26/h5-6,9-12,17-20H,7-8,13-16,21-24H2,1-4H3
InChIKeyMPEMXWNNWKCMIT-UHFFFAOYSA-N
XLogP6.72
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.67
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-methyl-2-phenylbutanoate
CID 562613
15-hydroxy-2,14-dimethyl-8-oxo-2,14-diphenylpentadecanoic acid;methane
CID 161045446
2-methyl-2-phenylicosaneperoxoic acid
CID 88610014
2,2-diphenyltridecan-7-one
CID 91284823
3,11-dimethyl-2,12-dimethylidene-7-oxo-3,11-diphenyltridecanedioic acid
CID 20631100
2,12-dimethyl-2,12-bis(2-methylphenyl)-7-oxotridecanedioic acid
CID 142135678
(2-methyl-2-phenylhexanoyl) 2-methyl-2-phenylhexaneperoxoate
CID 141354518
1,15-dihydroxy-3,13-dimethyl-3,13-diphenylpentadecan-8-one
CID 23431379
2-methyl-2-phenyldecanoic acid
CID 154177551
2-methyl-2-phenylnonadecanoic acid
CID 140988291
methyl 9-bromo-8-hydroxy-2-methyl-2-(3-methylphenyl)nonanoate
CID 171077988
ethyl 6-iodo-2-methyl-2-phenylhexanoate
CID 142212090

Frequently Asked Questions

What is the IUPAC name of dimethyl 2,14-dimethyl-8-oxo-2,14-diphenylpentadecanedioate?
The IUPAC name of dimethyl 2,14-dimethyl-8-oxo-2,14-diphenylpentadecanedioate (CID 20631202) is dimethyl 2,14-dimethyl-8-oxo-2,14-diphenylpentadecanedioate.
What is the SMILES notation for dimethyl 2,14-dimethyl-8-oxo-2,14-diphenylpentadecanedioate?
The canonical SMILES for dimethyl 2,14-dimethyl-8-oxo-2,14-diphenylpentadecanedioate is COC(=O)C(C)(CCCCCC(=O)CCCCCC(C)(C(=O)OC)c1ccccc1)c1ccccc1.
What is the InChIKey of dimethyl 2,14-dimethyl-8-oxo-2,14-diphenylpentadecanedioate?
The InChIKey is MPEMXWNNWKCMIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42O5/c1-30(28(33)35-3,25-17-9-5-10-18-25)23-15-7-13-21-27(32)22-14-8-16-24-31(2,29(34)36-4)26-19-11-6-12-20-26/h5-6,9-12,17-20H,7-8,13-16,21-24H2,1-4H3.
What are the key properties of dimethyl 2,14-dimethyl-8-oxo-2,14-diphenylpentadecanedioate?
dimethyl 2,14-dimethyl-8-oxo-2,14-diphenylpentadecanedioate has a molecular weight of 494.67 g/mol, XLogP of 6.72, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,14-dimethyl-8-oxo-2,14-diphenylpentadecanedioate is sourced from PubChem (CID 20631202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).