bis(1,2-dibutoxyethyl) decanedioate

C30H58O8 — CID 174729483

IUPACbis(1,2-dibutoxyethyl) decanedioate
SMILESCCCCOCC(OCCCC)OC(=O)CCCCCCCCC(=O)OC(COCCCC)OCCCC
InChIInChI=1S/C30H58O8/c1-5-9-21-33-25-29(35-23-11-7-3)37-27(31)19-17-15-13-14-16-18-20-28(32)38-30(36-24-12-8-4)26-34-22-10-6-2/h29-30H,5-26H2,1-4H3
InChIKeyQNPYDAIYMRLXFY-UHFFFAOYSA-N
MW546.79 g/mol
LogP7.11
Rot. Bonds29

About bis(1,2-dibutoxyethyl) decanedioate

bis(1,2-dibutoxyethyl) decanedioate (PubChem CID 174729483) has the molecular formula C30H58O8 and a molecular weight of 546.79 g/mol. Its IUPAC name is bis(1,2-dibutoxyethyl) decanedioate.

Molecular Properties

Compound Namebis(1,2-dibutoxyethyl) decanedioate
PubChem CID174729483
Molecular FormulaC30H58O8
Molecular Weight546.79 g/mol
Exact Mass546.41
IUPAC Namebis(1,2-dibutoxyethyl) decanedioate
SMILESCCCCOCC(OCCCC)OC(=O)CCCCCCCCC(=O)OC(COCCCC)OCCCC
InChIInChI=1S/C30H58O8/c1-5-9-21-33-25-29(35-23-11-7-3)37-27(31)19-17-15-13-14-16-18-20-28(32)38-30(36-24-12-8-4)26-34-22-10-6-2/h29-30H,5-26H2,1-4H3
InChIKeyQNPYDAIYMRLXFY-UHFFFAOYSA-N
XLogP7.11
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds29
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.79
LogP ≤ 57.11
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

bis(1-butoxypropyl) dodecanedioate
CID 87198216
bis[2-(1,2-dibutoxyethoxy)ethyl] decanedioate
CID 57217693
1,3-di(henicosoxy)propan-2-yl docosanoate
CID 22082416
1,3-di(pentadecoxy)propan-2-yl hexadecanoate
CID 22082424
heptadecan-9-yl 6-[2-(6-heptadecan-9-yloxy-6-oxohexoxy)-3-hydroxypropoxy]hexanoate
CID 168985520
butyl 7,7-dibutoxyheptanoate
CID 545414
(1-dodecoxy-3-hydroxypropan-2-yl) decanoate
CID 86209450
(1-dodecoxy-3-hydroxypropan-2-yl) dodecanoate
CID 11102286
(1-dodecoxy-3-hydroxypropan-2-yl) tetradecanoate
CID 10367472
2,3-bis(6-oxo-6-pentadecan-7-yloxyhexoxy)propanoic acid
CID 168985500
1-tridecanoyloxyoctyl tridecanoate
CID 121387970
1-icosanoyloxyoctyl icosanoate
CID 140629763

Frequently Asked Questions

What is the IUPAC name of bis(1,2-dibutoxyethyl) decanedioate?
The IUPAC name of bis(1,2-dibutoxyethyl) decanedioate (CID 174729483) is bis(1,2-dibutoxyethyl) decanedioate.
What is the SMILES notation for bis(1,2-dibutoxyethyl) decanedioate?
The canonical SMILES for bis(1,2-dibutoxyethyl) decanedioate is CCCCOCC(OCCCC)OC(=O)CCCCCCCCC(=O)OC(COCCCC)OCCCC.
What is the InChIKey of bis(1,2-dibutoxyethyl) decanedioate?
The InChIKey is QNPYDAIYMRLXFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H58O8/c1-5-9-21-33-25-29(35-23-11-7-3)37-27(31)19-17-15-13-14-16-18-20-28(32)38-30(36-24-12-8-4)26-34-22-10-6-2/h29-30H,5-26H2,1-4H3.
What are the key properties of bis(1,2-dibutoxyethyl) decanedioate?
bis(1,2-dibutoxyethyl) decanedioate has a molecular weight of 546.79 g/mol, XLogP of 7.11, 29 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,2-dibutoxyethyl) decanedioate is sourced from PubChem (CID 174729483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).