2-methylbut-3-en-2-yl 3-methylpentyl carbonate

C12H22O3 — CID 139638871

IUPAC2-methylbut-3-en-2-yl 3-methylpentyl carbonate
SMILESC=CC(C)(C)OC(=O)OCCC(C)CC
InChIInChI=1S/C12H22O3/c1-6-10(3)8-9-14-11(13)15-12(4,5)7-2/h7,10H,2,6,8-9H2,1,3-5H3
InChIKeyYZVZOIFAGJKBAF-UHFFFAOYSA-N
MW214.30 g/mol
LogP3.54
Rot. Bonds6

About 2-methylbut-3-en-2-yl 3-methylpentyl carbonate

2-methylbut-3-en-2-yl 3-methylpentyl carbonate (PubChem CID 139638871) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is 2-methylbut-3-en-2-yl 3-methylpentyl carbonate.

Molecular Properties

Compound Name2-methylbut-3-en-2-yl 3-methylpentyl carbonate
PubChem CID139638871
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name2-methylbut-3-en-2-yl 3-methylpentyl carbonate
SMILESC=CC(C)(C)OC(=O)OCCC(C)CC
InChIInChI=1S/C12H22O3/c1-6-10(3)8-9-14-11(13)15-12(4,5)7-2/h7,10H,2,6,8-9H2,1,3-5H3
InChIKeyYZVZOIFAGJKBAF-UHFFFAOYSA-N
XLogP3.54
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-ethylpent-1-en-3-yl 3-methylpentyl carbonate
CID 139639266
5-ethenylnonan-5-yl 3-methylpentyl carbonate
CID 139639117
2-methylbut-3-en-2-yl 2-methylpropyl carbonate
CID 11217669
2-methylbut-3-en-2-yl (2S)-2-aminobutanoate
CID 102467001
3-methylpentyl 2-methylbutanoate
CID 3019319
3-aminopentyl tert-butyl carbonate
CID 174407601
2-methylpentan-2-ylperoxy 3-methylpentyl carbonate
CID 156755031
4-methyl-4-(3-methylpentoxy)hex-1-en-3-one
CID 167136100
(E)-4-(3-methylpentoxy)-4-oxobut-2-enoic acid
CID 88825768
bis(3-methylhexyl) carbonate
CID 19017004
bis(3-methylpentyl) pentanedioate
CID 91706840
2-methylbut-3-en-2-yl (2S)-2-amino-3-methylbutanoate
CID 102466999

Frequently Asked Questions

What is the IUPAC name of 2-methylbut-3-en-2-yl 3-methylpentyl carbonate?
The IUPAC name of 2-methylbut-3-en-2-yl 3-methylpentyl carbonate (CID 139638871) is 2-methylbut-3-en-2-yl 3-methylpentyl carbonate.
What is the SMILES notation for 2-methylbut-3-en-2-yl 3-methylpentyl carbonate?
The canonical SMILES for 2-methylbut-3-en-2-yl 3-methylpentyl carbonate is C=CC(C)(C)OC(=O)OCCC(C)CC.
What is the InChIKey of 2-methylbut-3-en-2-yl 3-methylpentyl carbonate?
The InChIKey is YZVZOIFAGJKBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-6-10(3)8-9-14-11(13)15-12(4,5)7-2/h7,10H,2,6,8-9H2,1,3-5H3.
What are the key properties of 2-methylbut-3-en-2-yl 3-methylpentyl carbonate?
2-methylbut-3-en-2-yl 3-methylpentyl carbonate has a molecular weight of 214.30 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbut-3-en-2-yl 3-methylpentyl carbonate is sourced from PubChem (CID 139638871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).