2-methylidene-3-[(2-methyloxiran-2-yl)methyl]hex-5-enoic acid

C11H16O3 — CID 23506355

IUPAC2-methylidene-3-[(2-methyloxiran-2-yl)methyl]hex-5-enoic acid
SMILESC=CCC(CC1(C)CO1)C(=C)C(=O)O
InChIInChI=1S/C11H16O3/c1-4-5-9(8(2)10(12)13)6-11(3)7-14-11/h4,9H,1-2,5-7H2,3H3,(H,12,13)
InChIKeyKNJFISDDCOTZAL-UHFFFAOYSA-N
MW196.25 g/mol
LogP2.00
Rot. Bonds6

About 2-methylidene-3-[(2-methyloxiran-2-yl)methyl]hex-5-enoic acid

2-methylidene-3-[(2-methyloxiran-2-yl)methyl]hex-5-enoic acid (PubChem CID 23506355) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 2-methylidene-3-[(2-methyloxiran-2-yl)methyl]hex-5-enoic acid.

Molecular Properties

Compound Name2-methylidene-3-[(2-methyloxiran-2-yl)methyl]hex-5-enoic acid
PubChem CID23506355
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name2-methylidene-3-[(2-methyloxiran-2-yl)methyl]hex-5-enoic acid
SMILESC=CCC(CC1(C)CO1)C(=C)C(=O)O
InChIInChI=1S/C11H16O3/c1-4-5-9(8(2)10(12)13)6-11(3)7-14-11/h4,9H,1-2,5-7H2,3H3,(H,12,13)
InChIKeyKNJFISDDCOTZAL-UHFFFAOYSA-N
XLogP2.00
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-methyl-3-methylidene-4-prop-2-enylhepta-1,6-diene
CID 162498864
3-ethylhex-5-en-2-one
CID 58995117
N,4-dimethyl-2-prop-2-enylpent-4-enamide
CID 89102883
2-(2-methyloxolan-2-yl)pent-4-enoic acid
CID 70658478
1-(2-methyloxiran-2-yl)propan-2-ol
CID 12835187
2-(2-methyloxiran-2-yl)acetic acid
CID 87261352
(4S)-4-[(1S)-1-hydroxybut-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
CID 18646911
3-propylhex-5-en-2-one
CID 87772070
2-prop-2-enylpent-4-enethioic S-acid
CID 88624358
1-(2-methyloxiran-2-yl)butan-2-ol
CID 12702709
4-(2-prop-2-enylpent-4-enoylamino)butanoic acid
CID 119352381
1-(2-methyloxetan-2-yl)propan-2-yl prop-2-enoate
CID 141251975

Frequently Asked Questions

What is the IUPAC name of 2-methylidene-3-[(2-methyloxiran-2-yl)methyl]hex-5-enoic acid?
The IUPAC name of 2-methylidene-3-[(2-methyloxiran-2-yl)methyl]hex-5-enoic acid (CID 23506355) is 2-methylidene-3-[(2-methyloxiran-2-yl)methyl]hex-5-enoic acid.
What is the SMILES notation for 2-methylidene-3-[(2-methyloxiran-2-yl)methyl]hex-5-enoic acid?
The canonical SMILES for 2-methylidene-3-[(2-methyloxiran-2-yl)methyl]hex-5-enoic acid is C=CCC(CC1(C)CO1)C(=C)C(=O)O.
What is the InChIKey of 2-methylidene-3-[(2-methyloxiran-2-yl)methyl]hex-5-enoic acid?
The InChIKey is KNJFISDDCOTZAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-4-5-9(8(2)10(12)13)6-11(3)7-14-11/h4,9H,1-2,5-7H2,3H3,(H,12,13).
What are the key properties of 2-methylidene-3-[(2-methyloxiran-2-yl)methyl]hex-5-enoic acid?
2-methylidene-3-[(2-methyloxiran-2-yl)methyl]hex-5-enoic acid has a molecular weight of 196.25 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-3-[(2-methyloxiran-2-yl)methyl]hex-5-enoic acid is sourced from PubChem (CID 23506355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).