(4-ethoxycarbonyl-5,5-dimethylhexan-3-yl) benzoate

C18H26O4 — CID 69305022

IUPAC(4-ethoxycarbonyl-5,5-dimethylhexan-3-yl) benzoate
SMILESCCOC(=O)C(C(CC)OC(=O)c1ccccc1)C(C)(C)C
InChIInChI=1S/C18H26O4/c1-6-14(15(18(3,4)5)17(20)21-7-2)22-16(19)13-11-9-8-10-12-13/h8-12,14-15H,6-7H2,1-5H3
InChIKeyXUIQTAKRYFQXBU-UHFFFAOYSA-N
MW306.40 g/mol
LogP3.85
Rot. Bonds6

About (4-ethoxycarbonyl-5,5-dimethylhexan-3-yl) benzoate

(4-ethoxycarbonyl-5,5-dimethylhexan-3-yl) benzoate (PubChem CID 69305022) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is (4-ethoxycarbonyl-5,5-dimethylhexan-3-yl) benzoate.

Molecular Properties

Compound Name(4-ethoxycarbonyl-5,5-dimethylhexan-3-yl) benzoate
PubChem CID69305022
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Name(4-ethoxycarbonyl-5,5-dimethylhexan-3-yl) benzoate
SMILESCCOC(=O)C(C(CC)OC(=O)c1ccccc1)C(C)(C)C
InChIInChI=1S/C18H26O4/c1-6-14(15(18(3,4)5)17(20)21-7-2)22-16(19)13-11-9-8-10-12-13/h8-12,14-15H,6-7H2,1-5H3
InChIKeyXUIQTAKRYFQXBU-UHFFFAOYSA-N
XLogP3.85
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4-ethoxycarbonyl-5,5-dimethylhexan-3-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

(3-ethoxycarbonyl-4,4-dimethylpentan-2-yl) benzoate
CID 69304839
(5-benzoyloxy-4-propan-2-ylheptan-3-yl) benzoate
CID 126566908
(3-benzoyloxy-2,2-dimethylheptan-4-yl) benzoate
CID 141093597
[(3S,4S)-4-hydroxyhexan-3-yl] benzoate
CID 101228669
3-benzoyloxy-4,5,5-trimethylhexanoic acid
CID 174419659
[3-(1-benzoyloxyethyl)-3-methylhexan-2-yl] benzoate
CID 154100182
(6-benzoyloxy-4,5-dibenzyloctan-3-yl) benzoate
CID 141068159
1-aminopropyl benzoate;copper
CID 70588917
(4-benzoyloxy-3-propylhexan-2-yl) benzoate
CID 172556905
(5-benzoyloxy-4-methyl-4-propylheptan-3-yl) benzoate
CID 23125872
CID 158970570
CID 158970570
(5-benzoyloxy-3,4-dipropylheptan-2-yl) benzoate
CID 141062624

Frequently Asked Questions

What is the IUPAC name of (4-ethoxycarbonyl-5,5-dimethylhexan-3-yl) benzoate?
The IUPAC name of (4-ethoxycarbonyl-5,5-dimethylhexan-3-yl) benzoate (CID 69305022) is (4-ethoxycarbonyl-5,5-dimethylhexan-3-yl) benzoate.
What is the SMILES notation for (4-ethoxycarbonyl-5,5-dimethylhexan-3-yl) benzoate?
The canonical SMILES for (4-ethoxycarbonyl-5,5-dimethylhexan-3-yl) benzoate is CCOC(=O)C(C(CC)OC(=O)c1ccccc1)C(C)(C)C.
What is the InChIKey of (4-ethoxycarbonyl-5,5-dimethylhexan-3-yl) benzoate?
The InChIKey is XUIQTAKRYFQXBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O4/c1-6-14(15(18(3,4)5)17(20)21-7-2)22-16(19)13-11-9-8-10-12-13/h8-12,14-15H,6-7H2,1-5H3.
What are the key properties of (4-ethoxycarbonyl-5,5-dimethylhexan-3-yl) benzoate?
(4-ethoxycarbonyl-5,5-dimethylhexan-3-yl) benzoate has a molecular weight of 306.40 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxycarbonyl-5,5-dimethylhexan-3-yl) benzoate is sourced from PubChem (CID 69305022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).