butan-2-ol;butan-2-yl acetate;2-(butan-2-yloxymethoxy)prop-2-enyl acetate;methane

C26H64O7 — CID 159335875

IUPACbutan-2-ol;butan-2-yl acetate;2-(butan-2-yloxymethoxy)prop-2-enyl acetate;methane
SMILESC.C.C.C.C.C.C=C(COC(C)=O)OCOC(C)CC.CCC(C)O.CCC(C)OC(C)=O
InChIInChI=1S/C10H18O4.C6H12O2.C4H10O.6CH4/c1-5-8(2)13-7-14-9(3)6-12-10(4)11;1-4-5(2)8-6(3)7;1-3-4(2)5;;;;;;/h8H,3,5-7H2,1-2,4H3;5H,4H2,1-3H3;4-5H,3H2,1-2H3;6*1H4
InChIKeyLFNIECRCLXELQH-UHFFFAOYSA-N
MW488.79 g/mol
LogP7.79
Rot. Bonds10

About butan-2-ol;butan-2-yl acetate;2-(butan-2-yloxymethoxy)prop-2-enyl acetate;methane

butan-2-ol;butan-2-yl acetate;2-(butan-2-yloxymethoxy)prop-2-enyl acetate;methane (PubChem CID 159335875) has the molecular formula C26H64O7 and a molecular weight of 488.79 g/mol. Its IUPAC name is butan-2-ol;butan-2-yl acetate;2-(butan-2-yloxymethoxy)prop-2-enyl acetate;methane.

Molecular Properties

Compound Namebutan-2-ol;butan-2-yl acetate;2-(butan-2-yloxymethoxy)prop-2-enyl acetate;methane
PubChem CID159335875
Molecular FormulaC26H64O7
Molecular Weight488.79 g/mol
Exact Mass488.47
IUPAC Namebutan-2-ol;butan-2-yl acetate;2-(butan-2-yloxymethoxy)prop-2-enyl acetate;methane
SMILESC.C.C.C.C.C.C=C(COC(C)=O)OCOC(C)CC.CCC(C)O.CCC(C)OC(C)=O
InChIInChI=1S/C10H18O4.C6H12O2.C4H10O.6CH4/c1-5-8(2)13-7-14-9(3)6-12-10(4)11;1-4-5(2)8-6(3)7;1-3-4(2)5;;;;;;/h8H,3,5-7H2,1-2,4H3;5H,4H2,1-3H3;4-5H,3H2,1-2H3;6*1H4
InChIKeyLFNIECRCLXELQH-UHFFFAOYSA-N
XLogP7.79
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.79
LogP ≤ 57.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

sodium;butan-2-ol;butan-2-yl acetate;methane;hydroxide
CID 169429700
butan-2-ol;butan-2-yl acetate;(E)-but-2-ene
CID 167575507
butan-2-ol;butan-2-yl acetate;2-(butan-2-yloxyamino)ethyl 2-methylprop-2-enoate
CID 90877716
2-(methoxymethoxy)prop-2-enyl acetate
CID 10511152
butan-2-ol;2-prop-1-en-2-yloxybutane
CID 159582124
bis(butan-2-ol);ethyl acetate
CID 139558654
butan-2-yl acetate;2-methylpropan-1-ol
CID 158287045
butan-2-yl acetate;prop-2-enoic acid
CID 167635036
butan-2-yl 4-acetyloxy-3-oxobutanoate
CID 57058322
(3-butan-2-yloxy-2-hydroxypropyl) acetate
CID 134215732
4-hydroxypentan-2-yl acetate;methane
CID 161366769
acetic acid;butan-2-ol;ethyl acetate
CID 174593363

Frequently Asked Questions

What is the IUPAC name of butan-2-ol;butan-2-yl acetate;2-(butan-2-yloxymethoxy)prop-2-enyl acetate;methane?
The IUPAC name of butan-2-ol;butan-2-yl acetate;2-(butan-2-yloxymethoxy)prop-2-enyl acetate;methane (CID 159335875) is butan-2-ol;butan-2-yl acetate;2-(butan-2-yloxymethoxy)prop-2-enyl acetate;methane.
What is the SMILES notation for butan-2-ol;butan-2-yl acetate;2-(butan-2-yloxymethoxy)prop-2-enyl acetate;methane?
The canonical SMILES for butan-2-ol;butan-2-yl acetate;2-(butan-2-yloxymethoxy)prop-2-enyl acetate;methane is C.C.C.C.C.C.C=C(COC(C)=O)OCOC(C)CC.CCC(C)O.CCC(C)OC(C)=O.
What is the InChIKey of butan-2-ol;butan-2-yl acetate;2-(butan-2-yloxymethoxy)prop-2-enyl acetate;methane?
The InChIKey is LFNIECRCLXELQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4.C6H12O2.C4H10O.6CH4/c1-5-8(2)13-7-14-9(3)6-12-10(4)11;1-4-5(2)8-6(3)7;1-3-4(2)5;;;;;;/h8H,3,5-7H2,1-2,4H3;5H,4H2,1-3H3;4-5H,3H2,1-2H3;6*1H4.
What are the key properties of butan-2-ol;butan-2-yl acetate;2-(butan-2-yloxymethoxy)prop-2-enyl acetate;methane?
butan-2-ol;butan-2-yl acetate;2-(butan-2-yloxymethoxy)prop-2-enyl acetate;methane has a molecular weight of 488.79 g/mol, XLogP of 7.79, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-ol;butan-2-yl acetate;2-(butan-2-yloxymethoxy)prop-2-enyl acetate;methane is sourced from PubChem (CID 159335875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).