(E)-3,4-dimethylhex-3-ene;4-(2-hydroxyethoxy)-4-oxobutanoic acid;2-propan-2-yloxypropane

C20H40O6 — CID 87468331

IUPAC(E)-3,4-dimethylhex-3-ene;4-(2-hydroxyethoxy)-4-oxobutanoic acid;2-propan-2-yloxypropane
SMILESCC(C)OC(C)C.CC/C(C)=C(\C)CC.O=C(O)CCC(=O)OCCO
InChIInChI=1S/C8H16.C6H10O5.C6H14O/c1-5-7(3)8(4)6-2;7-3-4-11-6(10)2-1-5(8)9;1-5(2)7-6(3)4/h5-6H2,1-4H3;7H,1-4H2,(H,8,9);5-6H,1-4H3/b8-7+;;
InChIKeyBYQIOVDJZFVPEL-MIIBGCIDSA-N
MW376.53 g/mol
LogP4.35
Rot. Bonds9

About (E)-3,4-dimethylhex-3-ene;4-(2-hydroxyethoxy)-4-oxobutanoic acid;2-propan-2-yloxypropane

(E)-3,4-dimethylhex-3-ene;4-(2-hydroxyethoxy)-4-oxobutanoic acid;2-propan-2-yloxypropane (PubChem CID 87468331) has the molecular formula C20H40O6 and a molecular weight of 376.53 g/mol. Its IUPAC name is (E)-3,4-dimethylhex-3-ene;4-(2-hydroxyethoxy)-4-oxobutanoic acid;2-propan-2-yloxypropane.

Molecular Properties

Compound Name(E)-3,4-dimethylhex-3-ene;4-(2-hydroxyethoxy)-4-oxobutanoic acid;2-propan-2-yloxypropane
PubChem CID87468331
Molecular FormulaC20H40O6
Molecular Weight376.53 g/mol
Exact Mass376.28
IUPAC Name(E)-3,4-dimethylhex-3-ene;4-(2-hydroxyethoxy)-4-oxobutanoic acid;2-propan-2-yloxypropane
SMILESCC(C)OC(C)C.CC/C(C)=C(\C)CC.O=C(O)CCC(=O)OCCO
InChIInChI=1S/C8H16.C6H10O5.C6H14O/c1-5-7(3)8(4)6-2;7-3-4-11-6(10)2-1-5(8)9;1-5(2)7-6(3)4/h5-6H2,1-4H3;7H,1-4H2,(H,8,9);5-6H,1-4H3/b8-7+;;
InChIKeyBYQIOVDJZFVPEL-MIIBGCIDSA-N
XLogP4.35
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.53
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[6-(2-hydroxyethoxy)-6-oxohexanoyl]oxy-4-oxobutanoic acid
CID 174751438
bis(bis(2-hydroxyethyl) butanedioate);pentanedioic acid
CID 175038974
2-hydroxyethyl propanoate;propanoic acid
CID 175568032
4-O-(2-hydroxyethyl) 1-O-propyl butanedioate
CID 87981334
4-oxo-4-[2-[2-(4-oxopentanoyloxy)ethoxy]ethoxy]butanoic acid;2-(2-propanoyloxyethoxy)ethyl propanoate
CID 160907308
ethene;2-hydroxy-4-(2-hydroxyethoxy)-4-oxobutanoic acid;2-propan-2-yloxypropane
CID 173084371
CID 172796550
CID 172796550
4,7,10-trioxo-10-propoxydecanoic acid
CID 171812986
2-hydroxyethyl propanoate;2-iodoethanol;propanoic acid
CID 157337813
4-[2-[2-[2-[(2R)-butan-2-yl]oxyethoxy]ethoxy]ethoxy]-4-oxobutanoic acid
CID 118136972
4-(2-methylbutoxy)-4-oxobutanoic acid
CID 59551647
4-(3-hydroxy-5-methyl-4-oxohex-5-enoxy)-4-oxobutanoic acid
CID 87223612

Frequently Asked Questions

What is the IUPAC name of (E)-3,4-dimethylhex-3-ene;4-(2-hydroxyethoxy)-4-oxobutanoic acid;2-propan-2-yloxypropane?
The IUPAC name of (E)-3,4-dimethylhex-3-ene;4-(2-hydroxyethoxy)-4-oxobutanoic acid;2-propan-2-yloxypropane (CID 87468331) is (E)-3,4-dimethylhex-3-ene;4-(2-hydroxyethoxy)-4-oxobutanoic acid;2-propan-2-yloxypropane.
What is the SMILES notation for (E)-3,4-dimethylhex-3-ene;4-(2-hydroxyethoxy)-4-oxobutanoic acid;2-propan-2-yloxypropane?
The canonical SMILES for (E)-3,4-dimethylhex-3-ene;4-(2-hydroxyethoxy)-4-oxobutanoic acid;2-propan-2-yloxypropane is CC(C)OC(C)C.CC/C(C)=C(\C)CC.O=C(O)CCC(=O)OCCO.
What is the InChIKey of (E)-3,4-dimethylhex-3-ene;4-(2-hydroxyethoxy)-4-oxobutanoic acid;2-propan-2-yloxypropane?
The InChIKey is BYQIOVDJZFVPEL-MIIBGCIDSA-N. The full InChI is InChI=1S/C8H16.C6H10O5.C6H14O/c1-5-7(3)8(4)6-2;7-3-4-11-6(10)2-1-5(8)9;1-5(2)7-6(3)4/h5-6H2,1-4H3;7H,1-4H2,(H,8,9);5-6H,1-4H3/b8-7+;;.
What are the key properties of (E)-3,4-dimethylhex-3-ene;4-(2-hydroxyethoxy)-4-oxobutanoic acid;2-propan-2-yloxypropane?
(E)-3,4-dimethylhex-3-ene;4-(2-hydroxyethoxy)-4-oxobutanoic acid;2-propan-2-yloxypropane has a molecular weight of 376.53 g/mol, XLogP of 4.35, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3,4-dimethylhex-3-ene;4-(2-hydroxyethoxy)-4-oxobutanoic acid;2-propan-2-yloxypropane is sourced from PubChem (CID 87468331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).