6-O-butyl 1-O-ethyl hexanedioate

C12H22O4 — CID 22057026

IUPAC6-O-butyl 1-O-ethyl hexanedioate
SMILESCCCCOC(=O)CCCCC(=O)OCC
InChIInChI=1S/C12H22O4/c1-3-5-10-16-12(14)9-7-6-8-11(13)15-4-2/h3-10H2,1-2H3
InChIKeyOMTUGHGKGCDKMZ-UHFFFAOYSA-N
MW230.30 g/mol
LogP2.45
Rot. Bonds9

About 6-O-butyl 1-O-ethyl hexanedioate

6-O-butyl 1-O-ethyl hexanedioate (PubChem CID 22057026) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is 6-O-butyl 1-O-ethyl hexanedioate.

Molecular Properties

Compound Name6-O-butyl 1-O-ethyl hexanedioate
PubChem CID22057026
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Name6-O-butyl 1-O-ethyl hexanedioate
SMILESCCCCOC(=O)CCCCC(=O)OCC
InChIInChI=1S/C12H22O4/c1-3-5-10-16-12(14)9-7-6-8-11(13)15-4-2/h3-10H2,1-2H3
InChIKeyOMTUGHGKGCDKMZ-UHFFFAOYSA-N
XLogP2.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 52.45
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

dibutyl heptadecanedioate
CID 87117348
butyl dodecanoate;stannane
CID 173127459
butyl hexanoate;λ2-stannane
CID 174326470
butyl nonadecanoate
CID 3015296
butyl octadecanoate;stannane
CID 173304092
butyl pentacosanoate
CID 54548273
butyl hexanoate;ethyl acetate
CID 160874959
1-O-butyl 7-O-nonyl heptanedioate
CID 91732654
1-O-butyl 7-O-dodecyl heptanedioate
CID 91732656
butyl octadecanoate;octyl hexadecanoate
CID 175006742
1-O-butyl 6-O-decyl hexanedioate
CID 3018277
pentyl hexanoate
CID 10886

Frequently Asked Questions

What is the IUPAC name of 6-O-butyl 1-O-ethyl hexanedioate?
The IUPAC name of 6-O-butyl 1-O-ethyl hexanedioate (CID 22057026) is 6-O-butyl 1-O-ethyl hexanedioate.
What is the SMILES notation for 6-O-butyl 1-O-ethyl hexanedioate?
The canonical SMILES for 6-O-butyl 1-O-ethyl hexanedioate is CCCCOC(=O)CCCCC(=O)OCC.
What is the InChIKey of 6-O-butyl 1-O-ethyl hexanedioate?
The InChIKey is OMTUGHGKGCDKMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-3-5-10-16-12(14)9-7-6-8-11(13)15-4-2/h3-10H2,1-2H3.
What are the key properties of 6-O-butyl 1-O-ethyl hexanedioate?
6-O-butyl 1-O-ethyl hexanedioate has a molecular weight of 230.30 g/mol, XLogP of 2.45, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-butyl 1-O-ethyl hexanedioate is sourced from PubChem (CID 22057026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).