(5-benzoyloxy-4-propan-2-ylheptan-3-yl) benzoate

C24H30O4 — CID 126566908

IUPAC(5-benzoyloxy-4-propan-2-ylheptan-3-yl) benzoate
SMILESCCC(OC(=O)c1ccccc1)C(C(C)C)C(CC)OC(=O)c1ccccc1
InChIInChI=1S/C24H30O4/c1-5-20(27-23(25)18-13-9-7-10-14-18)22(17(3)4)21(6-2)28-24(26)19-15-11-8-12-16-19/h7-17,20-22H,5-6H2,1-4H3
InChIKeyFPDMTHOLXYWEOO-UHFFFAOYSA-N
MW382.50 g/mol
LogP5.53
Rot. Bonds9

About (5-benzoyloxy-4-propan-2-ylheptan-3-yl) benzoate

(5-benzoyloxy-4-propan-2-ylheptan-3-yl) benzoate (PubChem CID 126566908) has the molecular formula C24H30O4 and a molecular weight of 382.50 g/mol. Its IUPAC name is (5-benzoyloxy-4-propan-2-ylheptan-3-yl) benzoate.

Molecular Properties

Compound Name(5-benzoyloxy-4-propan-2-ylheptan-3-yl) benzoate
PubChem CID126566908
Molecular FormulaC24H30O4
Molecular Weight382.50 g/mol
Exact Mass382.21
IUPAC Name(5-benzoyloxy-4-propan-2-ylheptan-3-yl) benzoate
SMILESCCC(OC(=O)c1ccccc1)C(C(C)C)C(CC)OC(=O)c1ccccc1
InChIInChI=1S/C24H30O4/c1-5-20(27-23(25)18-13-9-7-10-14-18)22(17(3)4)21(6-2)28-24(26)19-15-11-8-12-16-19/h7-17,20-22H,5-6H2,1-4H3
InChIKeyFPDMTHOLXYWEOO-UHFFFAOYSA-N
XLogP5.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.50
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S,4S)-4-hydroxyhexan-3-yl] benzoate
CID 101228669
(6-benzoyloxy-4,5-dibenzyloctan-3-yl) benzoate
CID 141068159
(4-benzoyloxy-3-propylhexan-2-yl) benzoate
CID 172556905
(4-ethoxycarbonyl-5,5-dimethylhexan-3-yl) benzoate
CID 69305022
(5-benzoyloxy-3,4-dipropylheptan-2-yl) benzoate
CID 141062624
(3-methoxy-1-phenylpentan-2-yl) benzoate
CID 174910500
1-aminopropyl benzoate;copper
CID 70588917
bis(2-methylpentan-3-yl) benzene-1,2-dicarboxylate
CID 66629183
3-benzoyloxy-4,5,5-trimethylhexanoic acid
CID 174419659
1,2-dihydroxybutyl benzoate
CID 140652937
[(2S)-pentan-2-yl] benzoate
CID 101019298
(1-oxo-1-phenylbutan-2-yl) benzoate
CID 102496399

Frequently Asked Questions

What is the IUPAC name of (5-benzoyloxy-4-propan-2-ylheptan-3-yl) benzoate?
The IUPAC name of (5-benzoyloxy-4-propan-2-ylheptan-3-yl) benzoate (CID 126566908) is (5-benzoyloxy-4-propan-2-ylheptan-3-yl) benzoate.
What is the SMILES notation for (5-benzoyloxy-4-propan-2-ylheptan-3-yl) benzoate?
The canonical SMILES for (5-benzoyloxy-4-propan-2-ylheptan-3-yl) benzoate is CCC(OC(=O)c1ccccc1)C(C(C)C)C(CC)OC(=O)c1ccccc1.
What is the InChIKey of (5-benzoyloxy-4-propan-2-ylheptan-3-yl) benzoate?
The InChIKey is FPDMTHOLXYWEOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O4/c1-5-20(27-23(25)18-13-9-7-10-14-18)22(17(3)4)21(6-2)28-24(26)19-15-11-8-12-16-19/h7-17,20-22H,5-6H2,1-4H3.
What are the key properties of (5-benzoyloxy-4-propan-2-ylheptan-3-yl) benzoate?
(5-benzoyloxy-4-propan-2-ylheptan-3-yl) benzoate has a molecular weight of 382.50 g/mol, XLogP of 5.53, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-benzoyloxy-4-propan-2-ylheptan-3-yl) benzoate is sourced from PubChem (CID 126566908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).