(5-benzoyloxy-3,4-dipropylheptan-2-yl) benzoate

C27H36O4 — CID 141062624

IUPAC(5-benzoyloxy-3,4-dipropylheptan-2-yl) benzoate
SMILESCCCC(C(C)OC(=O)c1ccccc1)C(CCC)C(CC)OC(=O)c1ccccc1
InChIInChI=1S/C27H36O4/c1-5-14-23(20(4)30-26(28)21-16-10-8-11-17-21)24(15-6-2)25(7-3)31-27(29)22-18-12-9-13-19-22/h8-13,16-20,23-25H,5-7,14-15H2,1-4H3
InChIKeyQMSWVZQPSUDAPO-UHFFFAOYSA-N
MW424.58 g/mol
LogP6.70
Rot. Bonds12

About (5-benzoyloxy-3,4-dipropylheptan-2-yl) benzoate

(5-benzoyloxy-3,4-dipropylheptan-2-yl) benzoate (PubChem CID 141062624) has the molecular formula C27H36O4 and a molecular weight of 424.58 g/mol. Its IUPAC name is (5-benzoyloxy-3,4-dipropylheptan-2-yl) benzoate.

Molecular Properties

Compound Name(5-benzoyloxy-3,4-dipropylheptan-2-yl) benzoate
PubChem CID141062624
Molecular FormulaC27H36O4
Molecular Weight424.58 g/mol
Exact Mass424.26
IUPAC Name(5-benzoyloxy-3,4-dipropylheptan-2-yl) benzoate
SMILESCCCC(C(C)OC(=O)c1ccccc1)C(CCC)C(CC)OC(=O)c1ccccc1
InChIInChI=1S/C27H36O4/c1-5-14-23(20(4)30-26(28)21-16-10-8-11-17-21)24(15-6-2)25(7-3)31-27(29)22-18-12-9-13-19-22/h8-13,16-20,23-25H,5-7,14-15H2,1-4H3
InChIKeyQMSWVZQPSUDAPO-UHFFFAOYSA-N
XLogP6.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.58
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5-benzoyloxy-3,4-dipropylheptan-2-yl) benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-benzoyloxy-3-propylhexan-2-yl) benzoate
CID 172556905
[(2S)-3-[(1R)-1-benzoyloxyethyl]heptan-2-yl] benzoate
CID 71254436
[(2S)-pentan-2-yl] benzoate
CID 101019298
(6-benzoyloxy-4,5-dibenzyloctan-3-yl) benzoate
CID 141068159
[6-(benzenesulfonyloxy)-5-methyloctan-4-yl] benzoate
CID 90416600
(5-benzoyloxy-4-propan-2-ylheptan-3-yl) benzoate
CID 126566908
[3-ethyl-4-(4-propylbenzoyl)oxyhexan-2-yl] 4-propylbenzoate
CID 121293563
(5-benzoyloxy-6-ethyloctan-4-yl) benzoate
CID 141207306
[(3S,4S)-4-hydroxyhexan-3-yl] benzoate
CID 101228669
1-hydroxybutyl benzoate
CID 23042733
(4-benzoyloxy-3-butyl-6-methyltridec-7-en-2-yl) benzoate
CID 172551645
(3-benzoyloxy-2,2-dimethylheptan-4-yl) benzoate
CID 141093597

Frequently Asked Questions

What is the IUPAC name of (5-benzoyloxy-3,4-dipropylheptan-2-yl) benzoate?
The IUPAC name of (5-benzoyloxy-3,4-dipropylheptan-2-yl) benzoate (CID 141062624) is (5-benzoyloxy-3,4-dipropylheptan-2-yl) benzoate.
What is the SMILES notation for (5-benzoyloxy-3,4-dipropylheptan-2-yl) benzoate?
The canonical SMILES for (5-benzoyloxy-3,4-dipropylheptan-2-yl) benzoate is CCCC(C(C)OC(=O)c1ccccc1)C(CCC)C(CC)OC(=O)c1ccccc1.
What is the InChIKey of (5-benzoyloxy-3,4-dipropylheptan-2-yl) benzoate?
The InChIKey is QMSWVZQPSUDAPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36O4/c1-5-14-23(20(4)30-26(28)21-16-10-8-11-17-21)24(15-6-2)25(7-3)31-27(29)22-18-12-9-13-19-22/h8-13,16-20,23-25H,5-7,14-15H2,1-4H3.
What are the key properties of (5-benzoyloxy-3,4-dipropylheptan-2-yl) benzoate?
(5-benzoyloxy-3,4-dipropylheptan-2-yl) benzoate has a molecular weight of 424.58 g/mol, XLogP of 6.70, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-benzoyloxy-3,4-dipropylheptan-2-yl) benzoate is sourced from PubChem (CID 141062624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).