2-butoxy-1-hexoxy-1-(2-methylpropoxy)-1-pentoxy-2-propan-2-yloxyheptane;hydrate

C29H62O6 — CID 172861390

IUPAC2-butoxy-1-hexoxy-1-(2-methylpropoxy)-1-pentoxy-2-propan-2-yloxyheptane;hydrate
SMILESCCCCCCOC(OCCCCC)(OCC(C)C)C(CCCCC)(OCCCC)OC(C)C.O
InChIInChI=1S/C29H60O5.H2O/c1-9-13-17-20-24-32-29(33-25-26(5)6,31-23-19-15-11-3)28(34-27(7)8,21-18-14-10-2)30-22-16-12-4;/h26-27H,9-25H2,1-8H3;1H2
InChIKeyMETQNFMICRCYIN-UHFFFAOYSA-N
MW506.81 g/mol
LogP7.81
Rot. Bonds25

About 2-butoxy-1-hexoxy-1-(2-methylpropoxy)-1-pentoxy-2-propan-2-yloxyheptane;hydrate

2-butoxy-1-hexoxy-1-(2-methylpropoxy)-1-pentoxy-2-propan-2-yloxyheptane;hydrate (PubChem CID 172861390) has the molecular formula C29H62O6 and a molecular weight of 506.81 g/mol. Its IUPAC name is 2-butoxy-1-hexoxy-1-(2-methylpropoxy)-1-pentoxy-2-propan-2-yloxyheptane;hydrate.

Molecular Properties

Compound Name2-butoxy-1-hexoxy-1-(2-methylpropoxy)-1-pentoxy-2-propan-2-yloxyheptane;hydrate
PubChem CID172861390
Molecular FormulaC29H62O6
Molecular Weight506.81 g/mol
Exact Mass506.45
IUPAC Name2-butoxy-1-hexoxy-1-(2-methylpropoxy)-1-pentoxy-2-propan-2-yloxyheptane;hydrate
SMILESCCCCCCOC(OCCCCC)(OCC(C)C)C(CCCCC)(OCCCC)OC(C)C.O
InChIInChI=1S/C29H60O5.H2O/c1-9-13-17-20-24-32-29(33-25-26(5)6,31-23-19-15-11-3)28(34-27(7)8,21-18-14-10-2)30-22-16-12-4;/h26-27H,9-25H2,1-8H3;1H2
InChIKeyMETQNFMICRCYIN-UHFFFAOYSA-N
XLogP7.81
TPSA77.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds25
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.81
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2-butan-2-yloxy-3-butoxy-1-heptan-2-yloxy-2-(2-methylpropoxy)-1-pentoxy-1-(3-pentoxyhexoxy)-3-propan-2-yloxyheptane;hydrate
CID 159549914
7-methyl-1-[(2-methylpropan-2-yl)oxy]-7-(2-methylpropoxy)undecane
CID 173202051
6,6-dibutoxy-1,12-diiodo-7,7-dipentoxydodecane
CID 175312595
2-butoxy-1-decylperoxy-11-heptoxy-1-hexoxy-2-(2-methylbutoxy)-11-nonoxy-11-octoxy-1-pentoxyundecane
CID 172745230
[6-butoxy-6-(2-methylpropoxy)-6-pentoxyhexyl] methyl carbonate
CID 151730310
[1-butan-2-yloxy-1-butoxy-2-methyl-1-(2-methylpropoxy)propan-2-yl] hypofluorite
CID 141013786
5,5-di(propan-2-yloxy)tetradecane
CID 150108162
1-(2-methylpropoxy)tridecane
CID 91526471
1-(2-methylpropoxy)undecane
CID 58527571
10-decoxy-10-nonylnonadecane
CID 150430521
[1-butan-2-yloxy-1-butoxy-3-ethoxy-2-(methoxymethyl)-1-(2-methylpropoxy)-3-propan-2-yloxy-3-propoxypropan-2-yl] hypofluorite
CID 148549830
2-dodecoxy-2-methyltetradecane
CID 158074564

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-1-hexoxy-1-(2-methylpropoxy)-1-pentoxy-2-propan-2-yloxyheptane;hydrate?
The IUPAC name of 2-butoxy-1-hexoxy-1-(2-methylpropoxy)-1-pentoxy-2-propan-2-yloxyheptane;hydrate (CID 172861390) is 2-butoxy-1-hexoxy-1-(2-methylpropoxy)-1-pentoxy-2-propan-2-yloxyheptane;hydrate.
What is the SMILES notation for 2-butoxy-1-hexoxy-1-(2-methylpropoxy)-1-pentoxy-2-propan-2-yloxyheptane;hydrate?
The canonical SMILES for 2-butoxy-1-hexoxy-1-(2-methylpropoxy)-1-pentoxy-2-propan-2-yloxyheptane;hydrate is CCCCCCOC(OCCCCC)(OCC(C)C)C(CCCCC)(OCCCC)OC(C)C.O.
What is the InChIKey of 2-butoxy-1-hexoxy-1-(2-methylpropoxy)-1-pentoxy-2-propan-2-yloxyheptane;hydrate?
The InChIKey is METQNFMICRCYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H60O5.H2O/c1-9-13-17-20-24-32-29(33-25-26(5)6,31-23-19-15-11-3)28(34-27(7)8,21-18-14-10-2)30-22-16-12-4;/h26-27H,9-25H2,1-8H3;1H2.
What are the key properties of 2-butoxy-1-hexoxy-1-(2-methylpropoxy)-1-pentoxy-2-propan-2-yloxyheptane;hydrate?
2-butoxy-1-hexoxy-1-(2-methylpropoxy)-1-pentoxy-2-propan-2-yloxyheptane;hydrate has a molecular weight of 506.81 g/mol, XLogP of 7.81, 25 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-1-hexoxy-1-(2-methylpropoxy)-1-pentoxy-2-propan-2-yloxyheptane;hydrate is sourced from PubChem (CID 172861390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).