(4-benzoyloxy-3-methyl-4-propylheptan-3-yl) benzoate

C25H32O4 — CID 142273559

IUPAC(4-benzoyloxy-3-methyl-4-propylheptan-3-yl) benzoate
SMILESCCCC(CCC)(OC(=O)c1ccccc1)C(C)(CC)OC(=O)c1ccccc1
InChIInChI=1S/C25H32O4/c1-5-18-25(19-6-2,29-23(27)21-16-12-9-13-17-21)24(4,7-3)28-22(26)20-14-10-8-11-15-20/h8-17H,5-7,18-19H2,1-4H3
InChIKeyVKKDCNLYXAWOCM-UHFFFAOYSA-N
MW396.53 g/mol
LogP6.21
Rot. Bonds10

About (4-benzoyloxy-3-methyl-4-propylheptan-3-yl) benzoate

(4-benzoyloxy-3-methyl-4-propylheptan-3-yl) benzoate (PubChem CID 142273559) has the molecular formula C25H32O4 and a molecular weight of 396.53 g/mol. Its IUPAC name is (4-benzoyloxy-3-methyl-4-propylheptan-3-yl) benzoate.

Molecular Properties

Compound Name(4-benzoyloxy-3-methyl-4-propylheptan-3-yl) benzoate
PubChem CID142273559
Molecular FormulaC25H32O4
Molecular Weight396.53 g/mol
Exact Mass396.23
IUPAC Name(4-benzoyloxy-3-methyl-4-propylheptan-3-yl) benzoate
SMILESCCCC(CCC)(OC(=O)c1ccccc1)C(C)(CC)OC(=O)c1ccccc1
InChIInChI=1S/C25H32O4/c1-5-18-25(19-6-2,29-23(27)21-16-12-9-13-17-21)24(4,7-3)28-22(26)20-14-10-8-11-15-20/h8-17H,5-7,18-19H2,1-4H3
InChIKeyVKKDCNLYXAWOCM-UHFFFAOYSA-N
XLogP6.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.53
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-methylpentan-2-yl benzoate;hydrate
CID 162320835
(2-benzoyloxy-2,3,3-trimethylbutyl) benzoate
CID 23126013
[2-[(4-benzoylbenzoyl)oxymethyl]-2-methylpentyl] 4-benzoylbenzoate
CID 155301055
(4-benzoyloxy-2-methyl-4-propylheptan-3-yl) benzoate
CID 142273531
CID 162139404
CID 162139404
3-ethylhexan-3-yl benzenecarboperoxoate
CID 101304467
(3-benzoyloxy-2,4-dimethyl-3-propylhexan-2-yl) benzoate
CID 23125831
[3-(1-benzoyloxyethyl)-3-methylhexan-2-yl] benzoate
CID 154100182
[2-(hydroxymethyl)-2-methylbutyl] benzoate
CID 59806553
(5-benzoyloxy-4-methyl-4-propylheptan-3-yl) benzoate
CID 23125872
2-methylpentan-2-ylperoxy benzenecarboperoxoate
CID 150013958
(2-hexyl-2-methyldecyl) benzoate
CID 138503847

Frequently Asked Questions

What is the IUPAC name of (4-benzoyloxy-3-methyl-4-propylheptan-3-yl) benzoate?
The IUPAC name of (4-benzoyloxy-3-methyl-4-propylheptan-3-yl) benzoate (CID 142273559) is (4-benzoyloxy-3-methyl-4-propylheptan-3-yl) benzoate.
What is the SMILES notation for (4-benzoyloxy-3-methyl-4-propylheptan-3-yl) benzoate?
The canonical SMILES for (4-benzoyloxy-3-methyl-4-propylheptan-3-yl) benzoate is CCCC(CCC)(OC(=O)c1ccccc1)C(C)(CC)OC(=O)c1ccccc1.
What is the InChIKey of (4-benzoyloxy-3-methyl-4-propylheptan-3-yl) benzoate?
The InChIKey is VKKDCNLYXAWOCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O4/c1-5-18-25(19-6-2,29-23(27)21-16-12-9-13-17-21)24(4,7-3)28-22(26)20-14-10-8-11-15-20/h8-17H,5-7,18-19H2,1-4H3.
What are the key properties of (4-benzoyloxy-3-methyl-4-propylheptan-3-yl) benzoate?
(4-benzoyloxy-3-methyl-4-propylheptan-3-yl) benzoate has a molecular weight of 396.53 g/mol, XLogP of 6.21, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzoyloxy-3-methyl-4-propylheptan-3-yl) benzoate is sourced from PubChem (CID 142273559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).