10-O-propan-2-yl 1-O-[4-[2-(4-propan-2-ylphenyl)propan-2-yl]phenyl] decanedioate

C31H44O4 — CID 174271350

IUPAC10-O-propan-2-yl 1-O-[4-[2-(4-propan-2-ylphenyl)propan-2-yl]phenyl] decanedioate
SMILESCC(C)OC(=O)CCCCCCCCC(=O)Oc1ccc(C(C)(C)c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C31H44O4/c1-23(2)25-15-17-26(18-16-25)31(5,6)27-19-21-28(22-20-27)35-30(33)14-12-10-8-7-9-11-13-29(32)34-24(3)4/h15-24H,7-14H2,1-6H3
InChIKeyGHVNTDAJYWEGCM-UHFFFAOYSA-N
MW480.69 g/mol
LogP8.11
Rot. Bonds14

About 10-O-propan-2-yl 1-O-[4-[2-(4-propan-2-ylphenyl)propan-2-yl]phenyl] decanedioate

10-O-propan-2-yl 1-O-[4-[2-(4-propan-2-ylphenyl)propan-2-yl]phenyl] decanedioate (PubChem CID 174271350) has the molecular formula C31H44O4 and a molecular weight of 480.69 g/mol. Its IUPAC name is 10-O-propan-2-yl 1-O-[4-[2-(4-propan-2-ylphenyl)propan-2-yl]phenyl] decanedioate.

Molecular Properties

Compound Name10-O-propan-2-yl 1-O-[4-[2-(4-propan-2-ylphenyl)propan-2-yl]phenyl] decanedioate
PubChem CID174271350
Molecular FormulaC31H44O4
Molecular Weight480.69 g/mol
Exact Mass480.32
IUPAC Name10-O-propan-2-yl 1-O-[4-[2-(4-propan-2-ylphenyl)propan-2-yl]phenyl] decanedioate
SMILESCC(C)OC(=O)CCCCCCCCC(=O)Oc1ccc(C(C)(C)c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C31H44O4/c1-23(2)25-15-17-26(18-16-25)31(5,6)27-19-21-28(22-20-27)35-30(33)14-12-10-8-7-9-11-13-29(32)34-24(3)4/h15-24H,7-14H2,1-6H3
InChIKeyGHVNTDAJYWEGCM-UHFFFAOYSA-N
XLogP8.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.69
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(4-propan-2-ylphenyl) 6-propan-2-yloxyhexanoate
CID 59344671
(4-propan-2-ylphenyl) 4-chlorobutanoate
CID 54792701
[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] tetradecanoate
CID 71326283
1-O-octyl 10-O-(4-propan-2-ylphenyl) decanedioate
CID 91715578
bis(4-propan-2-yloxyphenyl) hexanedioate
CID 4299383
(4-tert-butylphenyl) 5-hydroxypentanoate
CID 585273
bis[4-(2,4,4-trimethylpentan-2-yl)phenyl] hexanedioate
CID 71386574
4-O-(3,5-dimethylphenyl) 1-O-(4-propan-2-ylphenyl) butanedioate
CID 91733730
methanol;1-methoxy-4-[2-(4-propan-2-ylphenyl)propan-2-yl]benzene
CID 144743530
bis(4-methoxyphenyl) octanedioate
CID 89115465
(4-tert-butylphenyl) 4-chlorobutanoate
CID 54792710
4-O-(3,5-difluorophenyl) 1-O-(4-propan-2-ylphenyl) butanedioate
CID 91715583

Frequently Asked Questions

What is the IUPAC name of 10-O-propan-2-yl 1-O-[4-[2-(4-propan-2-ylphenyl)propan-2-yl]phenyl] decanedioate?
The IUPAC name of 10-O-propan-2-yl 1-O-[4-[2-(4-propan-2-ylphenyl)propan-2-yl]phenyl] decanedioate (CID 174271350) is 10-O-propan-2-yl 1-O-[4-[2-(4-propan-2-ylphenyl)propan-2-yl]phenyl] decanedioate.
What is the SMILES notation for 10-O-propan-2-yl 1-O-[4-[2-(4-propan-2-ylphenyl)propan-2-yl]phenyl] decanedioate?
The canonical SMILES for 10-O-propan-2-yl 1-O-[4-[2-(4-propan-2-ylphenyl)propan-2-yl]phenyl] decanedioate is CC(C)OC(=O)CCCCCCCCC(=O)Oc1ccc(C(C)(C)c2ccc(C(C)C)cc2)cc1.
What is the InChIKey of 10-O-propan-2-yl 1-O-[4-[2-(4-propan-2-ylphenyl)propan-2-yl]phenyl] decanedioate?
The InChIKey is GHVNTDAJYWEGCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44O4/c1-23(2)25-15-17-26(18-16-25)31(5,6)27-19-21-28(22-20-27)35-30(33)14-12-10-8-7-9-11-13-29(32)34-24(3)4/h15-24H,7-14H2,1-6H3.
What are the key properties of 10-O-propan-2-yl 1-O-[4-[2-(4-propan-2-ylphenyl)propan-2-yl]phenyl] decanedioate?
10-O-propan-2-yl 1-O-[4-[2-(4-propan-2-ylphenyl)propan-2-yl]phenyl] decanedioate has a molecular weight of 480.69 g/mol, XLogP of 8.11, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-O-propan-2-yl 1-O-[4-[2-(4-propan-2-ylphenyl)propan-2-yl]phenyl] decanedioate is sourced from PubChem (CID 174271350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).