1-O-[(2-fluorophenyl)methyl] 5-O-(2-methylhexan-3-yl) pentanedioate

C19H27FO4 — CID 91704436

IUPAC1-O-[(2-fluorophenyl)methyl] 5-O-(2-methylhexan-3-yl) pentanedioate
SMILESCCCC(OC(=O)CCCC(=O)OCc1ccccc1F)C(C)C
InChIInChI=1S/C19H27FO4/c1-4-8-17(14(2)3)24-19(22)12-7-11-18(21)23-13-15-9-5-6-10-16(15)20/h5-6,9-10,14,17H,4,7-8,11-13H2,1-3H3
InChIKeyWPNZYNMGBBQHRR-UHFFFAOYSA-N
MW338.42 g/mol
LogP4.41
Rot. Bonds10

About 1-O-[(2-fluorophenyl)methyl] 5-O-(2-methylhexan-3-yl) pentanedioate

1-O-[(2-fluorophenyl)methyl] 5-O-(2-methylhexan-3-yl) pentanedioate (PubChem CID 91704436) has the molecular formula C19H27FO4 and a molecular weight of 338.42 g/mol. Its IUPAC name is 1-O-[(2-fluorophenyl)methyl] 5-O-(2-methylhexan-3-yl) pentanedioate.

Molecular Properties

Compound Name1-O-[(2-fluorophenyl)methyl] 5-O-(2-methylhexan-3-yl) pentanedioate
PubChem CID91704436
Molecular FormulaC19H27FO4
Molecular Weight338.42 g/mol
Exact Mass338.19
IUPAC Name1-O-[(2-fluorophenyl)methyl] 5-O-(2-methylhexan-3-yl) pentanedioate
SMILESCCCC(OC(=O)CCCC(=O)OCc1ccccc1F)C(C)C
InChIInChI=1S/C19H27FO4/c1-4-8-17(14(2)3)24-19(22)12-7-11-18(21)23-13-15-9-5-6-10-16(15)20/h5-6,9-10,14,17H,4,7-8,11-13H2,1-3H3
InChIKeyWPNZYNMGBBQHRR-UHFFFAOYSA-N
XLogP4.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Benzyl butyrate
CID 7650
1-Phenylethyl propionate
CID 8432
Benzyl isobutyrate
CID 7646
Benzyl isovalerate
CID 7651
Benzyl hexanoate
CID 23367
1-Phenylethyl 2-methylpropanoate
CID 569214
alpha-Methylbenzyl butyrate
CID 570574
Benzyl laurate
CID 8791
Benzyl pentanoate
CID 82584
Benzyl 2-methylbutyrate
CID 91849
1-Phenylpropyl butyrate
CID 61447
Benzyl caprate
CID 562246

Frequently Asked Questions

What is the IUPAC name of 1-O-[(2-fluorophenyl)methyl] 5-O-(2-methylhexan-3-yl) pentanedioate?
The IUPAC name of 1-O-[(2-fluorophenyl)methyl] 5-O-(2-methylhexan-3-yl) pentanedioate (CID 91704436) is 1-O-[(2-fluorophenyl)methyl] 5-O-(2-methylhexan-3-yl) pentanedioate.
What is the SMILES notation for 1-O-[(2-fluorophenyl)methyl] 5-O-(2-methylhexan-3-yl) pentanedioate?
The canonical SMILES for 1-O-[(2-fluorophenyl)methyl] 5-O-(2-methylhexan-3-yl) pentanedioate is CCCC(OC(=O)CCCC(=O)OCc1ccccc1F)C(C)C.
What is the InChIKey of 1-O-[(2-fluorophenyl)methyl] 5-O-(2-methylhexan-3-yl) pentanedioate?
The InChIKey is WPNZYNMGBBQHRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FO4/c1-4-8-17(14(2)3)24-19(22)12-7-11-18(21)23-13-15-9-5-6-10-16(15)20/h5-6,9-10,14,17H,4,7-8,11-13H2,1-3H3.
What are the key properties of 1-O-[(2-fluorophenyl)methyl] 5-O-(2-methylhexan-3-yl) pentanedioate?
1-O-[(2-fluorophenyl)methyl] 5-O-(2-methylhexan-3-yl) pentanedioate has a molecular weight of 338.42 g/mol, XLogP of 4.41, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(2-fluorophenyl)methyl] 5-O-(2-methylhexan-3-yl) pentanedioate is sourced from PubChem (CID 91704436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).