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

C25H32O4 — CID 23125872

IUPAC(5-benzoyloxy-4-methyl-4-propylheptan-3-yl) benzoate
SMILESCCCC(C)(C(CC)OC(=O)c1ccccc1)C(CC)OC(=O)c1ccccc1
InChIInChI=1S/C25H32O4/c1-5-18-25(4,21(6-2)28-23(26)19-14-10-8-11-15-19)22(7-3)29-24(27)20-16-12-9-13-17-20/h8-17,21-22H,5-7,18H2,1-4H3
InChIKeyQLDKOQJYGKBTEW-UHFFFAOYSA-N
MW396.53 g/mol
LogP6.06
Rot. Bonds10

About (5-benzoyloxy-4-methyl-4-propylheptan-3-yl) benzoate

(5-benzoyloxy-4-methyl-4-propylheptan-3-yl) benzoate (PubChem CID 23125872) has the molecular formula C25H32O4 and a molecular weight of 396.53 g/mol. Its IUPAC name is (5-benzoyloxy-4-methyl-4-propylheptan-3-yl) benzoate.

Molecular Properties

Compound Name(5-benzoyloxy-4-methyl-4-propylheptan-3-yl) benzoate
PubChem CID23125872
Molecular FormulaC25H32O4
Molecular Weight396.53 g/mol
Exact Mass396.23
IUPAC Name(5-benzoyloxy-4-methyl-4-propylheptan-3-yl) benzoate
SMILESCCCC(C)(C(CC)OC(=O)c1ccccc1)C(CC)OC(=O)c1ccccc1
InChIInChI=1S/C25H32O4/c1-5-18-25(4,21(6-2)28-23(26)19-14-10-8-11-15-19)22(7-3)29-24(27)20-16-12-9-13-17-20/h8-17,21-22H,5-7,18H2,1-4H3
InChIKeyQLDKOQJYGKBTEW-UHFFFAOYSA-N
XLogP6.06
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 ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(1-benzoyloxyethyl)-3-methylhexan-2-yl] benzoate
CID 154100182
(5-benzoyloxy-4,4-dimethyloctan-3-yl) benzoate
CID 23125988
(4-benzoyloxy-4-propyloctan-3-yl) benzoate
CID 142273547
(4-benzoyloxy-3,3-dipropylhept-6-en-2-yl) benzoate
CID 23126060
(4-benzoyloxy-2-methyl-4-propylheptan-3-yl) benzoate
CID 142273531
(3-benzoyloxy-2,4-dimethyl-3-propylhexan-2-yl) benzoate
CID 23125831
2-methylpentan-2-yl benzoate;hydrate
CID 162320835
(5-benzoyloxy-5-ethyl-3-methyloctan-3-yl) benzoate;(5-benzoyloxy-5-ethyl-4-methyloctan-3-yl) benzoate;(5-benzoyloxy-4-methyl-4-propylheptan-3-yl) benzoate;(5-benzoyloxy-5-methyl-4-propylheptan-3-yl) benzoate
CID 158816512
1,1,1-trifluorododecan-2-yl benzoate
CID 139882514
1-aminopropyl benzoate;copper
CID 70588917
(3-benzoyloxy-4,4-dimethylpentyl) benzoate
CID 150191735
(2-benzoyloxy-2,5-dimethylhexan-3-yl) benzoate
CID 23125850

Frequently Asked Questions

What is the IUPAC name of (5-benzoyloxy-4-methyl-4-propylheptan-3-yl) benzoate?
The IUPAC name of (5-benzoyloxy-4-methyl-4-propylheptan-3-yl) benzoate (CID 23125872) is (5-benzoyloxy-4-methyl-4-propylheptan-3-yl) benzoate.
What is the SMILES notation for (5-benzoyloxy-4-methyl-4-propylheptan-3-yl) benzoate?
The canonical SMILES for (5-benzoyloxy-4-methyl-4-propylheptan-3-yl) benzoate is CCCC(C)(C(CC)OC(=O)c1ccccc1)C(CC)OC(=O)c1ccccc1.
What is the InChIKey of (5-benzoyloxy-4-methyl-4-propylheptan-3-yl) benzoate?
The InChIKey is QLDKOQJYGKBTEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O4/c1-5-18-25(4,21(6-2)28-23(26)19-14-10-8-11-15-19)22(7-3)29-24(27)20-16-12-9-13-17-20/h8-17,21-22H,5-7,18H2,1-4H3.
What are the key properties of (5-benzoyloxy-4-methyl-4-propylheptan-3-yl) benzoate?
(5-benzoyloxy-4-methyl-4-propylheptan-3-yl) benzoate has a molecular weight of 396.53 g/mol, XLogP of 6.06, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-benzoyloxy-4-methyl-4-propylheptan-3-yl) benzoate is sourced from PubChem (CID 23125872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).