bis(4-butoxyphenyl) 2-methylbutanedioate

C25H32O6 — CID 139759305

IUPACbis(4-butoxyphenyl) 2-methylbutanedioate
SMILESCCCCOc1ccc(OC(=O)CC(C)C(=O)Oc2ccc(OCCCC)cc2)cc1
InChIInChI=1S/C25H32O6/c1-4-6-16-28-20-8-12-22(13-9-20)30-24(26)18-19(3)25(27)31-23-14-10-21(11-15-23)29-17-7-5-2/h8-15,19H,4-7,16-18H2,1-3H3
InChIKeyKIVPNFLFQIQGEF-UHFFFAOYSA-N
MW428.53 g/mol
LogP5.58
Rot. Bonds13

About bis(4-butoxyphenyl) 2-methylbutanedioate

bis(4-butoxyphenyl) 2-methylbutanedioate (PubChem CID 139759305) has the molecular formula C25H32O6 and a molecular weight of 428.53 g/mol. Its IUPAC name is bis(4-butoxyphenyl) 2-methylbutanedioate.

Molecular Properties

Compound Namebis(4-butoxyphenyl) 2-methylbutanedioate
PubChem CID139759305
Molecular FormulaC25H32O6
Molecular Weight428.53 g/mol
Exact Mass428.22
IUPAC Namebis(4-butoxyphenyl) 2-methylbutanedioate
SMILESCCCCOc1ccc(OC(=O)CC(C)C(=O)Oc2ccc(OCCCC)cc2)cc1
InChIInChI=1S/C25H32O6/c1-4-6-16-28-20-8-12-22(13-9-20)30-24(26)18-19(3)25(27)31-23-14-10-21(11-15-23)29-17-7-5-2/h8-15,19H,4-7,16-18H2,1-3H3
InChIKeyKIVPNFLFQIQGEF-UHFFFAOYSA-N
XLogP5.58
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.53
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

diphenyl 2-methylbutanedioate
CID 19419895
[4-(2-methylbutanoyloxy)phenyl] 4-nonoxybenzoate
CID 70404404
[4-(4-nonoxyphenyl)phenyl] (2R)-2-chloropropanoate
CID 54381602
[4-(5-nonoxy-2-pyridinyl)phenyl] 2-methylbutanoate
CID 23181020
[4-(5-heptoxy-2-pyridinyl)phenyl] 2-methylbutanoate
CID 23180915
(4-methoxyphenyl) 2-methylhexanoate
CID 174280566
[4-(4-butoxyphenyl)phenyl] 2-chloro-4-methylpentanoate
CID 54233464
1-O-ethyl 3-O-(4-octoxyphenyl) 2-ethylpropanedioate
CID 57046467
[4-(4-pentadecoxyphenyl)phenyl] 2-bromo-3-methylbutanoate
CID 54441050
[4-[2-(4-hexoxyphenyl)pyrimidin-5-yl]phenyl] 2-methylhexanoate
CID 15745208
[2-(4-decoxyphenyl)pyrimidin-5-yl] 2-methylbutanoate
CID 19843796
ethyl 3-amino-3-(4-butoxyphenyl)propanoate
CID 4715172

Frequently Asked Questions

What is the IUPAC name of bis(4-butoxyphenyl) 2-methylbutanedioate?
The IUPAC name of bis(4-butoxyphenyl) 2-methylbutanedioate (CID 139759305) is bis(4-butoxyphenyl) 2-methylbutanedioate.
What is the SMILES notation for bis(4-butoxyphenyl) 2-methylbutanedioate?
The canonical SMILES for bis(4-butoxyphenyl) 2-methylbutanedioate is CCCCOc1ccc(OC(=O)CC(C)C(=O)Oc2ccc(OCCCC)cc2)cc1.
What is the InChIKey of bis(4-butoxyphenyl) 2-methylbutanedioate?
The InChIKey is KIVPNFLFQIQGEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O6/c1-4-6-16-28-20-8-12-22(13-9-20)30-24(26)18-19(3)25(27)31-23-14-10-21(11-15-23)29-17-7-5-2/h8-15,19H,4-7,16-18H2,1-3H3.
What are the key properties of bis(4-butoxyphenyl) 2-methylbutanedioate?
bis(4-butoxyphenyl) 2-methylbutanedioate has a molecular weight of 428.53 g/mol, XLogP of 5.58, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-butoxyphenyl) 2-methylbutanedioate is sourced from PubChem (CID 139759305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).