4-(4,5-dimethyl-6-prop-2-enyloxan-2-yl)butanoic acid

C14H24O3 — CID 123673404

IUPAC4-(4,5-dimethyl-6-prop-2-enyloxan-2-yl)butanoic acid
SMILESC=CCC1OC(CCCC(=O)O)CC(C)C1C
InChIInChI=1S/C14H24O3/c1-4-6-13-11(3)10(2)9-12(17-13)7-5-8-14(15)16/h4,10-13H,1,5-9H2,2-3H3,(H,15,16)
InChIKeyGFCIUASBBQOXMR-UHFFFAOYSA-N
MW240.34 g/mol
LogP3.25
Rot. Bonds6

About 4-(4,5-dimethyl-6-prop-2-enyloxan-2-yl)butanoic acid

4-(4,5-dimethyl-6-prop-2-enyloxan-2-yl)butanoic acid (PubChem CID 123673404) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is 4-(4,5-dimethyl-6-prop-2-enyloxan-2-yl)butanoic acid.

Molecular Properties

Compound Name4-(4,5-dimethyl-6-prop-2-enyloxan-2-yl)butanoic acid
PubChem CID123673404
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Name4-(4,5-dimethyl-6-prop-2-enyloxan-2-yl)butanoic acid
SMILESC=CCC1OC(CCCC(=O)O)CC(C)C1C
InChIInChI=1S/C14H24O3/c1-4-6-13-11(3)10(2)9-12(17-13)7-5-8-14(15)16/h4,10-13H,1,5-9H2,2-3H3,(H,15,16)
InChIKeyGFCIUASBBQOXMR-UHFFFAOYSA-N
XLogP3.25
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

Methyl 4-hydroxy-2-methyl-6-pentylcyclohex-2-ene-1-carboxylate
CID 2832852
(5R,6R)-5-ethyl-6-[(E,2R,3S,4R,5S)-2-hydroxy-4-methoxy-3,5-dimethylnon-7-enyl]oxan-2-one
CID 101054774
cis-methyl (1S,3R)-3-[(1R)-1-hydroxypropyl]-4-methylidenecyclohexane-1-carboxylate
CID 10512730
(2S)-2-methyl-6-[(2S,3S,5S)-3-methyl-5-prop-2-enyloxolan-2-yl]hexanoic acid
CID 11161135
(3R,4S,5R,6R)-4-hydroxy-3,5-dimethyl-6-[(3S)-3-methylpent-4-enyl]oxan-2-one
CID 11481545
(4R,6R)-6-[(2R)-1-hydroxypropan-2-yl]-4-prop-2-enyloxan-2-one
CID 11858826
2-[(3aS,4R,7R,7aR)-7-ethyl-2-oxo-3a,4,7,7a-tetrahydro-3H-1-benzofuran-4-yl]acetic acid
CID 12042023
(4S,5S,6S)-6-ethyl-4-hydroxy-5-methyl-4-prop-2-enyloxan-2-one
CID 71503716
(4R,5S,6S)-6-ethyl-4-hydroxy-5-methyl-4-prop-2-enyloxan-2-one
CID 71503717
methyl (1S,5R)-5-[(1R)-1-hydroxyhexyl]cyclohex-3-ene-1-carboxylate
CID 101442847
(2S)-2-[(2S,5S,6S)-6-[(2R)-but-3-en-2-yl]-5-methyloxan-2-yl]propanoic acid
CID 101459009
Ethyl 5-hydroxy-2,2-dimethyloct-7-enoate
CID 101473123

Frequently Asked Questions

What is the IUPAC name of 4-(4,5-dimethyl-6-prop-2-enyloxan-2-yl)butanoic acid?
The IUPAC name of 4-(4,5-dimethyl-6-prop-2-enyloxan-2-yl)butanoic acid (CID 123673404) is 4-(4,5-dimethyl-6-prop-2-enyloxan-2-yl)butanoic acid.
What is the SMILES notation for 4-(4,5-dimethyl-6-prop-2-enyloxan-2-yl)butanoic acid?
The canonical SMILES for 4-(4,5-dimethyl-6-prop-2-enyloxan-2-yl)butanoic acid is C=CCC1OC(CCCC(=O)O)CC(C)C1C.
What is the InChIKey of 4-(4,5-dimethyl-6-prop-2-enyloxan-2-yl)butanoic acid?
The InChIKey is GFCIUASBBQOXMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O3/c1-4-6-13-11(3)10(2)9-12(17-13)7-5-8-14(15)16/h4,10-13H,1,5-9H2,2-3H3,(H,15,16).
What are the key properties of 4-(4,5-dimethyl-6-prop-2-enyloxan-2-yl)butanoic acid?
4-(4,5-dimethyl-6-prop-2-enyloxan-2-yl)butanoic acid has a molecular weight of 240.34 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,5-dimethyl-6-prop-2-enyloxan-2-yl)butanoic acid is sourced from PubChem (CID 123673404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).