ethane-1,2-diol;3-methyl-1-prop-2-enoxybutane

C10H22O3 — CID 174750448

IUPACethane-1,2-diol;3-methyl-1-prop-2-enoxybutane
SMILESC=CCOCCC(C)C.OCCO
InChIInChI=1S/C8H16O.C2H6O2/c1-4-6-9-7-5-8(2)3;3-1-2-4/h4,8H,1,5-7H2,2-3H3;3-4H,1-2H2
InChIKeyFFUZOMZAAIMQEN-UHFFFAOYSA-N
MW190.28 g/mol
LogP1.21
Rot. Bonds6

About ethane-1,2-diol;3-methyl-1-prop-2-enoxybutane

ethane-1,2-diol;3-methyl-1-prop-2-enoxybutane (PubChem CID 174750448) has the molecular formula C10H22O3 and a molecular weight of 190.28 g/mol. Its IUPAC name is ethane-1,2-diol;3-methyl-1-prop-2-enoxybutane.

Molecular Properties

Compound Nameethane-1,2-diol;3-methyl-1-prop-2-enoxybutane
PubChem CID174750448
Molecular FormulaC10H22O3
Molecular Weight190.28 g/mol
Exact Mass190.16
IUPAC Nameethane-1,2-diol;3-methyl-1-prop-2-enoxybutane
SMILESC=CCOCCC(C)C.OCCO
InChIInChI=1S/C8H16O.C2H6O2/c1-4-6-9-7-5-8(2)3;3-1-2-4/h4,8H,1,5-7H2,2-3H3;3-4H,1-2H2
InChIKeyFFUZOMZAAIMQEN-UHFFFAOYSA-N
XLogP1.21
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.28
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diol;3-methyl-1-prop-2-enoxybutane?
The IUPAC name of ethane-1,2-diol;3-methyl-1-prop-2-enoxybutane (CID 174750448) is ethane-1,2-diol;3-methyl-1-prop-2-enoxybutane.
What is the SMILES notation for ethane-1,2-diol;3-methyl-1-prop-2-enoxybutane?
The canonical SMILES for ethane-1,2-diol;3-methyl-1-prop-2-enoxybutane is C=CCOCCC(C)C.OCCO.
What is the InChIKey of ethane-1,2-diol;3-methyl-1-prop-2-enoxybutane?
The InChIKey is FFUZOMZAAIMQEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O.C2H6O2/c1-4-6-9-7-5-8(2)3;3-1-2-4/h4,8H,1,5-7H2,2-3H3;3-4H,1-2H2.
What are the key properties of ethane-1,2-diol;3-methyl-1-prop-2-enoxybutane?
ethane-1,2-diol;3-methyl-1-prop-2-enoxybutane has a molecular weight of 190.28 g/mol, XLogP of 1.21, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diol;3-methyl-1-prop-2-enoxybutane is sourced from PubChem (CID 174750448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).