1-O-butyl 7-O-(1-methoxydecan-4-yl) heptanedioate

C22H42O5 — CID 91732664

IUPAC1-O-butyl 7-O-(1-methoxydecan-4-yl) heptanedioate
SMILESCCCCCCC(CCCOC)OC(=O)CCCCCC(=O)OCCCC
InChIInChI=1S/C22H42O5/c1-4-6-8-10-14-20(15-13-18-25-3)27-22(24)17-12-9-11-16-21(23)26-19-7-5-2/h20H,4-19H2,1-3H3
InChIKeyBQZBZFFKALUMKZ-UHFFFAOYSA-N
MW386.57 g/mol
LogP5.59
Rot. Bonds19

About 1-O-butyl 7-O-(1-methoxydecan-4-yl) heptanedioate

1-O-butyl 7-O-(1-methoxydecan-4-yl) heptanedioate (PubChem CID 91732664) has the molecular formula C22H42O5 and a molecular weight of 386.57 g/mol. Its IUPAC name is 1-O-butyl 7-O-(1-methoxydecan-4-yl) heptanedioate.

Molecular Properties

Compound Name1-O-butyl 7-O-(1-methoxydecan-4-yl) heptanedioate
PubChem CID91732664
Molecular FormulaC22H42O5
Molecular Weight386.57 g/mol
Exact Mass386.30
IUPAC Name1-O-butyl 7-O-(1-methoxydecan-4-yl) heptanedioate
SMILESCCCCCCC(CCCOC)OC(=O)CCCCCC(=O)OCCCC
InChIInChI=1S/C22H42O5/c1-4-6-8-10-14-20(15-13-18-25-3)27-22(24)17-12-9-11-16-21(23)26-19-7-5-2/h20H,4-19H2,1-3H3
InChIKeyBQZBZFFKALUMKZ-UHFFFAOYSA-N
XLogP5.59
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.57
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-O-(1-methoxydecan-4-yl) 1-O-undecyl pentanedioate
CID 91708643
5-O-(1-methoxydecan-4-yl) 1-O-nonyl pentanedioate
CID 91708551
1-O-hexyl 4-O-(1-methoxydecan-4-yl) butanedioate
CID 91702817
4-O-(1-methoxydecan-4-yl) 1-O-nonyl butanedioate
CID 91701733
12-(10-dodecanoyloxyoctadecanoyloxy)dodecyl 9-dodecanoyloxyoctadecanoate
CID 166582240
hexadecyl octanoate;icosan-9-yl hexadecanoate
CID 175770529
10-[10,13-di(hexanoyloxy)octadecanoyloxy]decyl 9,12-di(hexanoyloxy)octadecanoate
CID 166582221
2-(9-octanoyloxyoctadecanoyloxy)ethyl 9-octanoyloxyoctadecanoate
CID 166582160
icosan-9-yl tetradecanoate;11-methyldodecyl tetradecanoate
CID 159897779
[(4R,7S)-4,7-di(octanoyloxy)octyl] octanoate
CID 98092264
icosan-10-yl decanoate
CID 152733830
undecan-6-yl octadecanoate
CID 164901581

Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 7-O-(1-methoxydecan-4-yl) heptanedioate?
The IUPAC name of 1-O-butyl 7-O-(1-methoxydecan-4-yl) heptanedioate (CID 91732664) is 1-O-butyl 7-O-(1-methoxydecan-4-yl) heptanedioate.
What is the SMILES notation for 1-O-butyl 7-O-(1-methoxydecan-4-yl) heptanedioate?
The canonical SMILES for 1-O-butyl 7-O-(1-methoxydecan-4-yl) heptanedioate is CCCCCCC(CCCOC)OC(=O)CCCCCC(=O)OCCCC.
What is the InChIKey of 1-O-butyl 7-O-(1-methoxydecan-4-yl) heptanedioate?
The InChIKey is BQZBZFFKALUMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O5/c1-4-6-8-10-14-20(15-13-18-25-3)27-22(24)17-12-9-11-16-21(23)26-19-7-5-2/h20H,4-19H2,1-3H3.
What are the key properties of 1-O-butyl 7-O-(1-methoxydecan-4-yl) heptanedioate?
1-O-butyl 7-O-(1-methoxydecan-4-yl) heptanedioate has a molecular weight of 386.57 g/mol, XLogP of 5.59, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 7-O-(1-methoxydecan-4-yl) heptanedioate is sourced from PubChem (CID 91732664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).