3,11-dimethyl-2,12-dimethylidene-7-oxo-3,11-diphenyltridecanedioic acid

C29H34O5 — CID 20631100

IUPAC3,11-dimethyl-2,12-dimethylidene-7-oxo-3,11-diphenyltridecanedioic acid
SMILESC=C(C(=O)O)C(C)(CCCC(=O)CCCC(C)(C(=C)C(=O)O)c1ccccc1)c1ccccc1
InChIInChI=1S/C29H34O5/c1-21(26(31)32)28(3,23-13-7-5-8-14-23)19-11-17-25(30)18-12-20-29(4,22(2)27(33)34)24-15-9-6-10-16-24/h5-10,13-16H,1-2,11-12,17-20H2,3-4H3,(H,31,32)(H,33,34)
InChIKeyDMTCJGLFSQSEGV-UHFFFAOYSA-N
MW462.59 g/mol
LogP6.09
Rot. Bonds14

About 3,11-dimethyl-2,12-dimethylidene-7-oxo-3,11-diphenyltridecanedioic acid

3,11-dimethyl-2,12-dimethylidene-7-oxo-3,11-diphenyltridecanedioic acid (PubChem CID 20631100) has the molecular formula C29H34O5 and a molecular weight of 462.59 g/mol. Its IUPAC name is 3,11-dimethyl-2,12-dimethylidene-7-oxo-3,11-diphenyltridecanedioic acid.

Molecular Properties

Compound Name3,11-dimethyl-2,12-dimethylidene-7-oxo-3,11-diphenyltridecanedioic acid
PubChem CID20631100
Molecular FormulaC29H34O5
Molecular Weight462.59 g/mol
Exact Mass462.24
IUPAC Name3,11-dimethyl-2,12-dimethylidene-7-oxo-3,11-diphenyltridecanedioic acid
SMILESC=C(C(=O)O)C(C)(CCCC(=O)CCCC(C)(C(=C)C(=O)O)c1ccccc1)c1ccccc1
InChIInChI=1S/C29H34O5/c1-21(26(31)32)28(3,23-13-7-5-8-14-23)19-11-17-25(30)18-12-20-29(4,22(2)27(33)34)24-15-9-6-10-16-24/h5-10,13-16H,1-2,11-12,17-20H2,3-4H3,(H,31,32)(H,33,34)
InChIKeyDMTCJGLFSQSEGV-UHFFFAOYSA-N
XLogP6.09
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.59
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2,14-dimethyl-8-oxo-2,14-diphenylpentadecanedioate
CID 20631202
15-hydroxy-2,14-dimethyl-8-oxo-2,14-diphenylpentadecanoic acid;methane
CID 161045446
2,12-dimethyl-2,12-bis(2-methylphenyl)-7-oxotridecanedioic acid
CID 142135678
calcium;hydride;2-methyl-2-phenylhexanoic acid
CID 175225013
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
2,2-diphenyltridecan-7-one
CID 91284823
3-bromo-2-methyl-2-phenylpropanoic acid
CID 131843257
2,4-dimethyl-2-phenylpent-4-enoic acid
CID 69253057
3,5-dimethyl-3-phenylhex-5-en-2-one
CID 59318271
(2-methyl-2-phenylhexanoyl) 2-methyl-2-phenylhexaneperoxoate
CID 141354518

Frequently Asked Questions

What is the IUPAC name of 3,11-dimethyl-2,12-dimethylidene-7-oxo-3,11-diphenyltridecanedioic acid?
The IUPAC name of 3,11-dimethyl-2,12-dimethylidene-7-oxo-3,11-diphenyltridecanedioic acid (CID 20631100) is 3,11-dimethyl-2,12-dimethylidene-7-oxo-3,11-diphenyltridecanedioic acid.
What is the SMILES notation for 3,11-dimethyl-2,12-dimethylidene-7-oxo-3,11-diphenyltridecanedioic acid?
The canonical SMILES for 3,11-dimethyl-2,12-dimethylidene-7-oxo-3,11-diphenyltridecanedioic acid is C=C(C(=O)O)C(C)(CCCC(=O)CCCC(C)(C(=C)C(=O)O)c1ccccc1)c1ccccc1.
What is the InChIKey of 3,11-dimethyl-2,12-dimethylidene-7-oxo-3,11-diphenyltridecanedioic acid?
The InChIKey is DMTCJGLFSQSEGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34O5/c1-21(26(31)32)28(3,23-13-7-5-8-14-23)19-11-17-25(30)18-12-20-29(4,22(2)27(33)34)24-15-9-6-10-16-24/h5-10,13-16H,1-2,11-12,17-20H2,3-4H3,(H,31,32)(H,33,34).
What are the key properties of 3,11-dimethyl-2,12-dimethylidene-7-oxo-3,11-diphenyltridecanedioic acid?
3,11-dimethyl-2,12-dimethylidene-7-oxo-3,11-diphenyltridecanedioic acid has a molecular weight of 462.59 g/mol, XLogP of 6.09, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,11-dimethyl-2,12-dimethylidene-7-oxo-3,11-diphenyltridecanedioic acid is sourced from PubChem (CID 20631100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).