(4-benzoyloxy-2-methyl-4-propylheptan-3-yl) benzoate

C25H32O4 — CID 142273531

IUPAC(4-benzoyloxy-2-methyl-4-propylheptan-3-yl) benzoate
SMILESCCCC(CCC)(OC(=O)c1ccccc1)C(OC(=O)c1ccccc1)C(C)C
InChIInChI=1S/C25H32O4/c1-5-17-25(18-6-2,29-24(27)21-15-11-8-12-16-21)22(19(3)4)28-23(26)20-13-9-7-10-14-20/h7-16,19,22H,5-6,17-18H2,1-4H3
InChIKeyRFXDFGDVKSRQOA-UHFFFAOYSA-N
MW396.53 g/mol
LogP6.06
Rot. Bonds10

About (4-benzoyloxy-2-methyl-4-propylheptan-3-yl) benzoate

(4-benzoyloxy-2-methyl-4-propylheptan-3-yl) benzoate (PubChem CID 142273531) has the molecular formula C25H32O4 and a molecular weight of 396.53 g/mol. Its IUPAC name is (4-benzoyloxy-2-methyl-4-propylheptan-3-yl) benzoate.

Molecular Properties

Compound Name(4-benzoyloxy-2-methyl-4-propylheptan-3-yl) benzoate
PubChem CID142273531
Molecular FormulaC25H32O4
Molecular Weight396.53 g/mol
Exact Mass396.23
IUPAC Name(4-benzoyloxy-2-methyl-4-propylheptan-3-yl) benzoate
SMILESCCCC(CCC)(OC(=O)c1ccccc1)C(OC(=O)c1ccccc1)C(C)C
InChIInChI=1S/C25H32O4/c1-5-17-25(18-6-2,29-24(27)21-15-11-8-12-16-21)22(19(3)4)28-23(26)20-13-9-7-10-14-20/h7-16,19,22H,5-6,17-18H2,1-4H3
InChIKeyRFXDFGDVKSRQOA-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

(4-benzoyloxy-4-propyloctan-3-yl) benzoate
CID 142273547
[3-(1-benzoyloxyethyl)-3-methylhexan-2-yl] benzoate
CID 154100182
(3-benzoyloxy-2,2-dimethylheptan-4-yl) benzoate
CID 141093597
2-methylpentan-2-yl benzoate;hydrate
CID 162320835
(3-benzoyloxy-2,4-dimethyl-3-propylhexan-2-yl) benzoate
CID 23125831
(3-benzoyloxy-5-ethyl-3-methylheptan-4-yl) benzoate
CID 142273525
(5-benzoyloxy-4-methyl-4-propylheptan-3-yl) benzoate
CID 23125872
(3-benzoyloxy-3,4-dimethylhexan-2-yl) benzoate
CID 23126004
(3,4-dibenzoyloxy-3-methylpentan-2-yl) benzoate
CID 21302045
(3-ethoxycarbonyl-4,4-dimethylpentan-2-yl) benzoate
CID 69304839
(2-benzoyloxy-2,5-dimethylhexan-3-yl) benzoate
CID 23125850
(4-benzoyloxy-3-methyl-4-propylheptan-3-yl) benzoate
CID 142273559

Frequently Asked Questions

What is the IUPAC name of (4-benzoyloxy-2-methyl-4-propylheptan-3-yl) benzoate?
The IUPAC name of (4-benzoyloxy-2-methyl-4-propylheptan-3-yl) benzoate (CID 142273531) is (4-benzoyloxy-2-methyl-4-propylheptan-3-yl) benzoate.
What is the SMILES notation for (4-benzoyloxy-2-methyl-4-propylheptan-3-yl) benzoate?
The canonical SMILES for (4-benzoyloxy-2-methyl-4-propylheptan-3-yl) benzoate is CCCC(CCC)(OC(=O)c1ccccc1)C(OC(=O)c1ccccc1)C(C)C.
What is the InChIKey of (4-benzoyloxy-2-methyl-4-propylheptan-3-yl) benzoate?
The InChIKey is RFXDFGDVKSRQOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O4/c1-5-17-25(18-6-2,29-24(27)21-15-11-8-12-16-21)22(19(3)4)28-23(26)20-13-9-7-10-14-20/h7-16,19,22H,5-6,17-18H2,1-4H3.
What are the key properties of (4-benzoyloxy-2-methyl-4-propylheptan-3-yl) benzoate?
(4-benzoyloxy-2-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 (4-benzoyloxy-2-methyl-4-propylheptan-3-yl) benzoate is sourced from PubChem (CID 142273531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).