2-ethenoxy-4,4-dimethylpent-1-ene-3,3-diol

C9H16O3 — CID 141053307

IUPAC2-ethenoxy-4,4-dimethylpent-1-ene-3,3-diol
SMILESC=COC(=C)C(O)(O)C(C)(C)C
InChIInChI=1S/C9H16O3/c1-6-12-7(2)9(10,11)8(3,4)5/h6,10-11H,1-2H2,3-5H3
InChIKeyKCBRDXVGGZJBNI-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.39
Rot. Bonds3

About 2-ethenoxy-4,4-dimethylpent-1-ene-3,3-diol

2-ethenoxy-4,4-dimethylpent-1-ene-3,3-diol (PubChem CID 141053307) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 2-ethenoxy-4,4-dimethylpent-1-ene-3,3-diol.

Molecular Properties

Compound Name2-ethenoxy-4,4-dimethylpent-1-ene-3,3-diol
PubChem CID141053307
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name2-ethenoxy-4,4-dimethylpent-1-ene-3,3-diol
SMILESC=COC(=C)C(O)(O)C(C)(C)C
InChIInChI=1S/C9H16O3/c1-6-12-7(2)9(10,11)8(3,4)5/h6,10-11H,1-2H2,3-5H3
InChIKeyKCBRDXVGGZJBNI-UHFFFAOYSA-N
XLogP1.39
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-ethenoxyprop-2-ene-1,1,1-triol
CID 141084890
2-ethenoxypent-1-ene-3,3-diol
CID 141053305
ethene;ethenyl 2,2-dimethylpropanoate
CID 159810443
ethenyl 2,2,4,4-tetramethylpentanoate
CID 19774400
1-ethenoxy-N,N-dimethylethenamine
CID 123147694
acetic acid;ethenyl 2,2-dimethylpropanoate
CID 162337931
1-O,4-O-bis(ethenyl) (E)-but-2-enebis(thioate)
CID 139619661
ethenyl acetate
CID 7904
(Z)-2-ethenoxybut-2-enoic acid
CID 142329685
ethenyl 2,2-dimethylpent-4-enoate
CID 22590352
(3E)-2,5-dimethylhexa-3,5-dien-2-ol
CID 12625790
(Z)-1-ethenoxyethene-1,2-dithiol
CID 141496265

Frequently Asked Questions

What is the IUPAC name of 2-ethenoxy-4,4-dimethylpent-1-ene-3,3-diol?
The IUPAC name of 2-ethenoxy-4,4-dimethylpent-1-ene-3,3-diol (CID 141053307) is 2-ethenoxy-4,4-dimethylpent-1-ene-3,3-diol.
What is the SMILES notation for 2-ethenoxy-4,4-dimethylpent-1-ene-3,3-diol?
The canonical SMILES for 2-ethenoxy-4,4-dimethylpent-1-ene-3,3-diol is C=COC(=C)C(O)(O)C(C)(C)C.
What is the InChIKey of 2-ethenoxy-4,4-dimethylpent-1-ene-3,3-diol?
The InChIKey is KCBRDXVGGZJBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-6-12-7(2)9(10,11)8(3,4)5/h6,10-11H,1-2H2,3-5H3.
What are the key properties of 2-ethenoxy-4,4-dimethylpent-1-ene-3,3-diol?
2-ethenoxy-4,4-dimethylpent-1-ene-3,3-diol has a molecular weight of 172.22 g/mol, XLogP of 1.39, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenoxy-4,4-dimethylpent-1-ene-3,3-diol is sourced from PubChem (CID 141053307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).