1-but-1-enoxy-4-(triethoxymethyl)dodecane;1-prop-1-enoxy-4-(trimethoxymethyl)dodecane

C42H84O8 — CID 162010772

IUPAC1-but-1-enoxy-4-(triethoxymethyl)dodecane;1-prop-1-enoxy-4-(trimethoxymethyl)dodecane
SMILESCC=COCCCC(CCCCCCCC)C(OC)(OC)OC.CCC=COCCCC(CCCCCCCC)C(OCC)(OCC)OCC
InChIInChI=1S/C23H46O4.C19H38O4/c1-6-11-13-14-15-16-18-22(19-17-21-24-20-12-7-2)23(25-8-3,26-9-4)27-10-5;1-6-8-9-10-11-12-14-18(15-13-17-23-16-7-2)19(20-3,21-4)22-5/h12,20,22H,6-11,13-19,21H2,1-5H3;7,16,18H,6,8-15,17H2,1-5H3
InChIKeyYTLDBJJGKUXYNX-UHFFFAOYSA-N
MW717.13 g/mol
LogP12.11
Rot. Bonds36

About 1-but-1-enoxy-4-(triethoxymethyl)dodecane;1-prop-1-enoxy-4-(trimethoxymethyl)dodecane

1-but-1-enoxy-4-(triethoxymethyl)dodecane;1-prop-1-enoxy-4-(trimethoxymethyl)dodecane (PubChem CID 162010772) has the molecular formula C42H84O8 and a molecular weight of 717.13 g/mol. Its IUPAC name is 1-but-1-enoxy-4-(triethoxymethyl)dodecane;1-prop-1-enoxy-4-(trimethoxymethyl)dodecane.

Molecular Properties

Compound Name1-but-1-enoxy-4-(triethoxymethyl)dodecane;1-prop-1-enoxy-4-(trimethoxymethyl)dodecane
PubChem CID162010772
Molecular FormulaC42H84O8
Molecular Weight717.13 g/mol
Exact Mass716.62
IUPAC Name1-but-1-enoxy-4-(triethoxymethyl)dodecane;1-prop-1-enoxy-4-(trimethoxymethyl)dodecane
SMILESCC=COCCCC(CCCCCCCC)C(OC)(OC)OC.CCC=COCCCC(CCCCCCCC)C(OCC)(OCC)OCC
InChIInChI=1S/C23H46O4.C19H38O4/c1-6-11-13-14-15-16-18-22(19-17-21-24-20-12-7-2)23(25-8-3,26-9-4)27-10-5;1-6-8-9-10-11-12-14-18(15-13-17-23-16-7-2)19(20-3,21-4)22-5/h12,20,22H,6-11,13-19,21H2,1-5H3;7,16,18H,6,8-15,17H2,1-5H3
InChIKeyYTLDBJJGKUXYNX-UHFFFAOYSA-N
XLogP12.11
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds36
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.13
LogP ≤ 512.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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

1-prop-1-enoxy-4-(tributoxymethyl)dodecane
CID 150147229
1-but-1-enoxy-4-[tris[(2-methylpropan-2-yl)oxy]methyl]dodecane
CID 150019629
6-(trimethoxymethyl)tridecane
CID 151806345
5-(butoxy-ethoxy-methoxymethyl)tridecane
CID 150034596
(4R)-1-chloro-4-(triethoxymethyl)dodecane
CID 150029732
1-propoxy-4-(triethoxymethyl)dodecane
CID 151853083
1-ethylperoxy-4-(triethoxymethyl)dodecane
CID 151956548
1-[(E)-but-1-enoxy]heptane
CID 5366295
1,1,1,2-tetramethoxydecane;4-(triethoxymethyl)dodecane
CID 159659931
4-[ethoxy(dimethoxy)methyl]dodec-2-ene
CID 158734367
4-(trimethoxymethyl)dodecane;hydrochloride
CID 172790816
1-prop-1-enoxydecane
CID 54116737

Frequently Asked Questions

What is the IUPAC name of 1-but-1-enoxy-4-(triethoxymethyl)dodecane;1-prop-1-enoxy-4-(trimethoxymethyl)dodecane?
The IUPAC name of 1-but-1-enoxy-4-(triethoxymethyl)dodecane;1-prop-1-enoxy-4-(trimethoxymethyl)dodecane (CID 162010772) is 1-but-1-enoxy-4-(triethoxymethyl)dodecane;1-prop-1-enoxy-4-(trimethoxymethyl)dodecane.
What is the SMILES notation for 1-but-1-enoxy-4-(triethoxymethyl)dodecane;1-prop-1-enoxy-4-(trimethoxymethyl)dodecane?
The canonical SMILES for 1-but-1-enoxy-4-(triethoxymethyl)dodecane;1-prop-1-enoxy-4-(trimethoxymethyl)dodecane is CC=COCCCC(CCCCCCCC)C(OC)(OC)OC.CCC=COCCCC(CCCCCCCC)C(OCC)(OCC)OCC.
What is the InChIKey of 1-but-1-enoxy-4-(triethoxymethyl)dodecane;1-prop-1-enoxy-4-(trimethoxymethyl)dodecane?
The InChIKey is YTLDBJJGKUXYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46O4.C19H38O4/c1-6-11-13-14-15-16-18-22(19-17-21-24-20-12-7-2)23(25-8-3,26-9-4)27-10-5;1-6-8-9-10-11-12-14-18(15-13-17-23-16-7-2)19(20-3,21-4)22-5/h12,20,22H,6-11,13-19,21H2,1-5H3;7,16,18H,6,8-15,17H2,1-5H3.
What are the key properties of 1-but-1-enoxy-4-(triethoxymethyl)dodecane;1-prop-1-enoxy-4-(trimethoxymethyl)dodecane?
1-but-1-enoxy-4-(triethoxymethyl)dodecane;1-prop-1-enoxy-4-(trimethoxymethyl)dodecane has a molecular weight of 717.13 g/mol, XLogP of 12.11, 36 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-1-enoxy-4-(triethoxymethyl)dodecane;1-prop-1-enoxy-4-(trimethoxymethyl)dodecane is sourced from PubChem (CID 162010772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).