2,2-bis(1-butoxy-1-ethoxyethyl)hexanedioate

C22H40O8-2 — CID 18008180

IUPAC2,2-bis(1-butoxy-1-ethoxyethyl)hexanedioate
SMILESCCCCOC(C)(OCC)C(CCCC(=O)[O-])(C(=O)[O-])C(C)(OCC)OCCCC
InChIInChI=1S/C22H42O8/c1-7-11-16-29-20(5,27-9-3)22(19(25)26,15-13-14-18(23)24)21(6,28-10-4)30-17-12-8-2/h7-17H2,1-6H3,(H,23,24)(H,25,26)/p-2
InChIKeyBVZAZMIWCLRCGY-UHFFFAOYSA-L
MW432.55 g/mol
LogP1.78
Rot. Bonds19

About 2,2-bis(1-butoxy-1-ethoxyethyl)hexanedioate

2,2-bis(1-butoxy-1-ethoxyethyl)hexanedioate (PubChem CID 18008180) has the molecular formula C22H40O8-2 and a molecular weight of 432.55 g/mol. Its IUPAC name is 2,2-bis(1-butoxy-1-ethoxyethyl)hexanedioate.

Molecular Properties

Compound Name2,2-bis(1-butoxy-1-ethoxyethyl)hexanedioate
PubChem CID18008180
Molecular FormulaC22H40O8-2
Molecular Weight432.55 g/mol
Exact Mass432.27
IUPAC Name2,2-bis(1-butoxy-1-ethoxyethyl)hexanedioate
SMILESCCCCOC(C)(OCC)C(CCCC(=O)[O-])(C(=O)[O-])C(C)(OCC)OCCCC
InChIInChI=1S/C22H42O8/c1-7-11-16-29-20(5,27-9-3)22(19(25)26,15-13-14-18(23)24)21(6,28-10-4)30-17-12-8-2/h7-17H2,1-6H3,(H,23,24)(H,25,26)/p-2
InChIKeyBVZAZMIWCLRCGY-UHFFFAOYSA-L
XLogP1.78
TPSA117.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

11-butoxyundecanoate
CID 7614560
calcium;hexadecanoate;octadecanoate
CID 22065418
hexakis(hexadecanoate);molybdenum
CID 173268111
dibutyltin(2+);2,2-dimethylhexanedioate
CID 22463139
azanium tris(pentanoate)
CID 21124108
barium(2+);bis(pentanoate)
CID 14619942
tris(pentanoate);rhodium(3+)
CID 51036063
iodanium pentanoate
CID 87769963
gold(3+);tris(pentanoate)
CID 157094863
gallium tris(pentanoate)
CID 173230335
6-(1,1-dibutoxy-2,2-diethoxyethoxy)-6-oxohexanoate
CID 131717353
aluminum tris(2,2-ditert-butyloctadecanoate)
CID 173347766

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(1-butoxy-1-ethoxyethyl)hexanedioate?
The IUPAC name of 2,2-bis(1-butoxy-1-ethoxyethyl)hexanedioate (CID 18008180) is 2,2-bis(1-butoxy-1-ethoxyethyl)hexanedioate.
What is the SMILES notation for 2,2-bis(1-butoxy-1-ethoxyethyl)hexanedioate?
The canonical SMILES for 2,2-bis(1-butoxy-1-ethoxyethyl)hexanedioate is CCCCOC(C)(OCC)C(CCCC(=O)[O-])(C(=O)[O-])C(C)(OCC)OCCCC.
What is the InChIKey of 2,2-bis(1-butoxy-1-ethoxyethyl)hexanedioate?
The InChIKey is BVZAZMIWCLRCGY-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H42O8/c1-7-11-16-29-20(5,27-9-3)22(19(25)26,15-13-14-18(23)24)21(6,28-10-4)30-17-12-8-2/h7-17H2,1-6H3,(H,23,24)(H,25,26)/p-2.
What are the key properties of 2,2-bis(1-butoxy-1-ethoxyethyl)hexanedioate?
2,2-bis(1-butoxy-1-ethoxyethyl)hexanedioate has a molecular weight of 432.55 g/mol, XLogP of 1.78, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(1-butoxy-1-ethoxyethyl)hexanedioate is sourced from PubChem (CID 18008180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).