4-O-benzyl 1-O-octyl butanedioate

C19H28O4 — CID 528266

IUPAC4-O-benzyl 1-O-octyl butanedioate
SMILESCCCCCCCCOC(=O)CCC(=O)OCc1ccccc1
InChIInChI=1S/C19H28O4/c1-2-3-4-5-6-10-15-22-18(20)13-14-19(21)23-16-17-11-8-7-9-12-17/h7-9,11-12H,2-6,10,13-16H2,1H3
InChIKeyJKDPVSKXVPWGCQ-UHFFFAOYSA-N
MW320.43 g/mol
LogP4.41
Rot. Bonds12

About 4-O-benzyl 1-O-octyl butanedioate

4-O-benzyl 1-O-octyl butanedioate (PubChem CID 528266) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is 4-O-benzyl 1-O-octyl butanedioate.

Molecular Properties

Compound Name4-O-benzyl 1-O-octyl butanedioate
PubChem CID528266
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Name4-O-benzyl 1-O-octyl butanedioate
SMILESCCCCCCCCOC(=O)CCC(=O)OCc1ccccc1
InChIInChI=1S/C19H28O4/c1-2-3-4-5-6-10-15-22-18(20)13-14-19(21)23-16-17-11-8-7-9-12-17/h7-9,11-12H,2-6,10,13-16H2,1H3
InChIKeyJKDPVSKXVPWGCQ-UHFFFAOYSA-N
XLogP4.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

benzyl heptadecanoate
CID 522569
5-O-benzyl 1-O-octyl (2S)-2-hydroxypentanedioate
CID 118311235
1-O-nonyl 10-O-[(4-phenoxyphenyl)methyl] decanedioate
CID 91732980
benzyl decanoate;N,N-dimethylmethanamine
CID 175539518
benzyl propanoate;butyl propanoate
CID 19966788
4-O-[(3-chlorophenyl)methyl] 1-O-pentadecyl butanedioate
CID 91712459
1-O-decyl 10-O-(3-phenylpropyl) decanedioate
CID 91710196
5-phenylpentyl octanoate
CID 102283660
1-O-nonyl 5-O-(2-phenylethyl) pentanedioate
CID 91703318
decyl 5-phenylpentanoate
CID 91723581
1-O-decyl 5-O-(2-phenylethyl) pentanedioate
CID 91703319
benzyl 4-propanoyloxybutanoate
CID 163613543

Frequently Asked Questions

What is the IUPAC name of 4-O-benzyl 1-O-octyl butanedioate?
The IUPAC name of 4-O-benzyl 1-O-octyl butanedioate (CID 528266) is 4-O-benzyl 1-O-octyl butanedioate.
What is the SMILES notation for 4-O-benzyl 1-O-octyl butanedioate?
The canonical SMILES for 4-O-benzyl 1-O-octyl butanedioate is CCCCCCCCOC(=O)CCC(=O)OCc1ccccc1.
What is the InChIKey of 4-O-benzyl 1-O-octyl butanedioate?
The InChIKey is JKDPVSKXVPWGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O4/c1-2-3-4-5-6-10-15-22-18(20)13-14-19(21)23-16-17-11-8-7-9-12-17/h7-9,11-12H,2-6,10,13-16H2,1H3.
What are the key properties of 4-O-benzyl 1-O-octyl butanedioate?
4-O-benzyl 1-O-octyl butanedioate has a molecular weight of 320.43 g/mol, XLogP of 4.41, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-benzyl 1-O-octyl butanedioate is sourced from PubChem (CID 528266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).