3-O-butan-2-yl 1-O-[4-[2-[4-(3-methylheptan-3-yl)phenyl]propan-2-yl]phenyl] benzene-1,3-dicarboxylate

C35H44O4 — CID 89190512

IUPAC3-O-butan-2-yl 1-O-[4-[2-[4-(3-methylheptan-3-yl)phenyl]propan-2-yl]phenyl] benzene-1,3-dicarboxylate
SMILESCCCCC(C)(CC)c1ccc(C(C)(C)c2ccc(OC(=O)c3cccc(C(=O)OC(C)CC)c3)cc2)cc1
InChIInChI=1S/C35H44O4/c1-8-11-23-35(7,10-3)30-17-15-28(16-18-30)34(5,6)29-19-21-31(22-20-29)39-33(37)27-14-12-13-26(24-27)32(36)38-25(4)9-2/h12-22,24-25H,8-11,23H2,1-7H3
InChIKeyJWBRZWXPKWEQRQ-UHFFFAOYSA-N
MW528.73 g/mol
LogP9.04
Rot. Bonds12

About 3-O-butan-2-yl 1-O-[4-[2-[4-(3-methylheptan-3-yl)phenyl]propan-2-yl]phenyl] benzene-1,3-dicarboxylate

3-O-butan-2-yl 1-O-[4-[2-[4-(3-methylheptan-3-yl)phenyl]propan-2-yl]phenyl] benzene-1,3-dicarboxylate (PubChem CID 89190512) has the molecular formula C35H44O4 and a molecular weight of 528.73 g/mol. Its IUPAC name is 3-O-butan-2-yl 1-O-[4-[2-[4-(3-methylheptan-3-yl)phenyl]propan-2-yl]phenyl] benzene-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-butan-2-yl 1-O-[4-[2-[4-(3-methylheptan-3-yl)phenyl]propan-2-yl]phenyl] benzene-1,3-dicarboxylate
PubChem CID89190512
Molecular FormulaC35H44O4
Molecular Weight528.73 g/mol
Exact Mass528.32
IUPAC Name3-O-butan-2-yl 1-O-[4-[2-[4-(3-methylheptan-3-yl)phenyl]propan-2-yl]phenyl] benzene-1,3-dicarboxylate
SMILESCCCCC(C)(CC)c1ccc(C(C)(C)c2ccc(OC(=O)c3cccc(C(=O)OC(C)CC)c3)cc2)cc1
InChIInChI=1S/C35H44O4/c1-8-11-23-35(7,10-3)30-17-15-28(16-18-30)34(5,6)29-19-21-31(22-20-29)39-33(37)27-14-12-13-26(24-27)32(36)38-25(4)9-2/h12-22,24-25H,8-11,23H2,1-7H3
InChIKeyJWBRZWXPKWEQRQ-UHFFFAOYSA-N
XLogP9.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.73
LogP ≤ 59.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-O-butan-2-yl 1-O-[4-[1-[2,5-dimethyl-4-(3-methylpentan-3-yl)phenyl]ethyl]-2,5-dimethylphenyl] benzene-1,3-dicarboxylate
CID 89190520
1-O-methyl 3-O-[4-[2-(4-methylphenyl)propan-2-yl]phenyl] benzene-1,3-dicarboxylate
CID 22898067
butan-2-yl 3-(4-acetyloxyphenyl)benzoate
CID 2891518
butan-2-yl 3-propan-2-yloxybenzoate
CID 82186277
bis[(2R)-nonan-2-yl] benzene-1,3-dicarboxylate
CID 100928523
(4-butan-2-yloxycarbonylphenyl) 4-methoxybenzoate
CID 144581628
1-O-[4-[2-(4-methoxyphenyl)ethynyl]phenyl] 3-O-[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] benzene-1,3-dicarboxylate
CID 59591578
[4-[2-(4-tert-butylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] 4-(4-butan-2-yloxycarbonylphenyl)benzoate
CID 89190479
[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] 3-methylbenzoate
CID 21337971
[4-[2-[4-(4-hexylbenzoyl)oxyphenyl]propan-2-yl]phenyl] 4-hexylbenzoate
CID 20688225
bis(3-ethyloctan-3-yl) benzene-1,3-dicarboxylate
CID 134246919
bis[4-(4-pentylphenoxy)carbonylphenyl] benzene-1,3-dicarboxylate
CID 101117986

Frequently Asked Questions

What is the IUPAC name of 3-O-butan-2-yl 1-O-[4-[2-[4-(3-methylheptan-3-yl)phenyl]propan-2-yl]phenyl] benzene-1,3-dicarboxylate?
The IUPAC name of 3-O-butan-2-yl 1-O-[4-[2-[4-(3-methylheptan-3-yl)phenyl]propan-2-yl]phenyl] benzene-1,3-dicarboxylate (CID 89190512) is 3-O-butan-2-yl 1-O-[4-[2-[4-(3-methylheptan-3-yl)phenyl]propan-2-yl]phenyl] benzene-1,3-dicarboxylate.
What is the SMILES notation for 3-O-butan-2-yl 1-O-[4-[2-[4-(3-methylheptan-3-yl)phenyl]propan-2-yl]phenyl] benzene-1,3-dicarboxylate?
The canonical SMILES for 3-O-butan-2-yl 1-O-[4-[2-[4-(3-methylheptan-3-yl)phenyl]propan-2-yl]phenyl] benzene-1,3-dicarboxylate is CCCCC(C)(CC)c1ccc(C(C)(C)c2ccc(OC(=O)c3cccc(C(=O)OC(C)CC)c3)cc2)cc1.
What is the InChIKey of 3-O-butan-2-yl 1-O-[4-[2-[4-(3-methylheptan-3-yl)phenyl]propan-2-yl]phenyl] benzene-1,3-dicarboxylate?
The InChIKey is JWBRZWXPKWEQRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44O4/c1-8-11-23-35(7,10-3)30-17-15-28(16-18-30)34(5,6)29-19-21-31(22-20-29)39-33(37)27-14-12-13-26(24-27)32(36)38-25(4)9-2/h12-22,24-25H,8-11,23H2,1-7H3.
What are the key properties of 3-O-butan-2-yl 1-O-[4-[2-[4-(3-methylheptan-3-yl)phenyl]propan-2-yl]phenyl] benzene-1,3-dicarboxylate?
3-O-butan-2-yl 1-O-[4-[2-[4-(3-methylheptan-3-yl)phenyl]propan-2-yl]phenyl] benzene-1,3-dicarboxylate has a molecular weight of 528.73 g/mol, XLogP of 9.04, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-butan-2-yl 1-O-[4-[2-[4-(3-methylheptan-3-yl)phenyl]propan-2-yl]phenyl] benzene-1,3-dicarboxylate is sourced from PubChem (CID 89190512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).