[2-(1-hydroxy-2-methylbut-3-enoxy)-2-methylpropyl] formate

C10H18O4 — CID 123452985

IUPAC[2-(1-hydroxy-2-methylbut-3-enoxy)-2-methylpropyl] formate
SMILESC=CC(C)C(O)OC(C)(C)COC=O
InChIInChI=1S/C10H18O4/c1-5-8(2)9(12)14-10(3,4)6-13-7-11/h5,7-9,12H,1,6H2,2-4H3
InChIKeyDQIROPSYTAETSD-UHFFFAOYSA-N
MW202.25 g/mol
LogP1.10
Rot. Bonds7

About [2-(1-hydroxy-2-methylbut-3-enoxy)-2-methylpropyl] formate

[2-(1-hydroxy-2-methylbut-3-enoxy)-2-methylpropyl] formate (PubChem CID 123452985) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is [2-(1-hydroxy-2-methylbut-3-enoxy)-2-methylpropyl] formate.

Molecular Properties

Compound Name[2-(1-hydroxy-2-methylbut-3-enoxy)-2-methylpropyl] formate
PubChem CID123452985
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Name[2-(1-hydroxy-2-methylbut-3-enoxy)-2-methylpropyl] formate
SMILESC=CC(C)C(O)OC(C)(C)COC=O
InChIInChI=1S/C10H18O4/c1-5-8(2)9(12)14-10(3,4)6-13-7-11/h5,7-9,12H,1,6H2,2-4H3
InChIKeyDQIROPSYTAETSD-UHFFFAOYSA-N
XLogP1.10
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3S,4R)-2,2,4-trimethylhex-5-en-3-ol
CID 11182665
(1-hydroxy-2-methylbut-3-enyl) propan-2-yl carbonate
CID 123199643
[3-methyl-2-(methylaminomethyl)-2-propan-2-ylbutyl] formate
CID 134566936
(2-methyl-2-propan-2-ylpentyl) formate
CID 87469777
3-methylpent-4-enyl formate
CID 54050128
(2S)-1-(2-methoxy-2-methylpropoxy)-2-(methylamino)but-3-en-1-ol
CID 144582280
1-chloro-2-(chloromethyl)-2,4-dimethylhex-5-en-3-ol
CID 23207997
(3R,4R,5S)-3,5-dimethylhept-1-en-4-ol
CID 12703990
3,4-dimethylhexa-1,5-diene
CID 521244
5-methoxy-5-methylhex-1-en-3-ol
CID 103027593
tert-butyl (2E,5S,6R)-5-hydroxy-6-methylocta-2,7-dienoate
CID 10704444
[2-(formyloxymethyl)-2-methyl-3-propanoyloxypropyl] propanoate
CID 87346259

Frequently Asked Questions

What is the IUPAC name of [2-(1-hydroxy-2-methylbut-3-enoxy)-2-methylpropyl] formate?
The IUPAC name of [2-(1-hydroxy-2-methylbut-3-enoxy)-2-methylpropyl] formate (CID 123452985) is [2-(1-hydroxy-2-methylbut-3-enoxy)-2-methylpropyl] formate.
What is the SMILES notation for [2-(1-hydroxy-2-methylbut-3-enoxy)-2-methylpropyl] formate?
The canonical SMILES for [2-(1-hydroxy-2-methylbut-3-enoxy)-2-methylpropyl] formate is C=CC(C)C(O)OC(C)(C)COC=O.
What is the InChIKey of [2-(1-hydroxy-2-methylbut-3-enoxy)-2-methylpropyl] formate?
The InChIKey is DQIROPSYTAETSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4/c1-5-8(2)9(12)14-10(3,4)6-13-7-11/h5,7-9,12H,1,6H2,2-4H3.
What are the key properties of [2-(1-hydroxy-2-methylbut-3-enoxy)-2-methylpropyl] formate?
[2-(1-hydroxy-2-methylbut-3-enoxy)-2-methylpropyl] formate has a molecular weight of 202.25 g/mol, XLogP of 1.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-hydroxy-2-methylbut-3-enoxy)-2-methylpropyl] formate is sourced from PubChem (CID 123452985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).