(3R)-3-(3-methylbut-2-enyl)oxolan-2-one

C9H14O2 — CID 141011824

IUPAC(3R)-3-(3-methylbut-2-enyl)oxolan-2-one
SMILESCC(C)=CC[C@@H]1CCOC1=O
InChIInChI=1S/C9H14O2/c1-7(2)3-4-8-5-6-11-9(8)10/h3,8H,4-6H2,1-2H3/t8-/m1/s1
InChIKeyDDBWQVMLOSOEGC-MRVPVSSYSA-N
MW154.21 g/mol
LogP1.91
Rot. Bonds2

About (3R)-3-(3-methylbut-2-enyl)oxolan-2-one

(3R)-3-(3-methylbut-2-enyl)oxolan-2-one (PubChem CID 141011824) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is (3R)-3-(3-methylbut-2-enyl)oxolan-2-one.

Molecular Properties

Compound Name(3R)-3-(3-methylbut-2-enyl)oxolan-2-one
PubChem CID141011824
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name(3R)-3-(3-methylbut-2-enyl)oxolan-2-one
SMILESCC(C)=CC[C@@H]1CCOC1=O
InChIInChI=1S/C9H14O2/c1-7(2)3-4-8-5-6-11-9(8)10/h3,8H,4-6H2,1-2H3/t8-/m1/s1
InChIKeyDDBWQVMLOSOEGC-MRVPVSSYSA-N
XLogP1.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Citronellyl butyrate
CID 8835
Citronellyl isovalerate
CID 111440
3,7-Dimethyloct-6-enyl 2-methylbutyrate
CID 3020680
Lavandulyl butyrate
CID 88025427
5-Methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl 2-methylbutanoate
CID 71349943
Lavandulyl isovalerate
CID 527271
(r)-Lavandulyl (r)-2-methylbutanoate
CID 87232330
Ethyl 3-Cyclopentene-1-carboxylate
CID 5314991
2-Buten-1-ylsuccinic Anhydride
CID 5365628
2,5-Furandione, 3-(2-hexen-1-yl)dihydro-
CID 112055
(Z)-5-Decenyl 3-methylbutanoate
CID 15693827
Ethyl (e)-7-methyl-4-nonenoate
CID 164576919

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3-methylbut-2-enyl)oxolan-2-one?
The IUPAC name of (3R)-3-(3-methylbut-2-enyl)oxolan-2-one (CID 141011824) is (3R)-3-(3-methylbut-2-enyl)oxolan-2-one.
What is the SMILES notation for (3R)-3-(3-methylbut-2-enyl)oxolan-2-one?
The canonical SMILES for (3R)-3-(3-methylbut-2-enyl)oxolan-2-one is CC(C)=CC[C@@H]1CCOC1=O.
What is the InChIKey of (3R)-3-(3-methylbut-2-enyl)oxolan-2-one?
The InChIKey is DDBWQVMLOSOEGC-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H14O2/c1-7(2)3-4-8-5-6-11-9(8)10/h3,8H,4-6H2,1-2H3/t8-/m1/s1.
What are the key properties of (3R)-3-(3-methylbut-2-enyl)oxolan-2-one?
(3R)-3-(3-methylbut-2-enyl)oxolan-2-one has a molecular weight of 154.21 g/mol, XLogP of 1.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3-methylbut-2-enyl)oxolan-2-one is sourced from PubChem (CID 141011824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).