4-(6-ethyl-6-hydroxyoct-4-en-2-yl)-3-(phenoxymethyl)phthalic acid

C25H30O6 — CID 57151052

IUPAC4-(6-ethyl-6-hydroxyoct-4-en-2-yl)-3-(phenoxymethyl)phthalic acid
SMILESCCC(O)(C=CCC(C)c1ccc(C(=O)O)c(C(=O)O)c1COc1ccccc1)CC
InChIInChI=1S/C25H30O6/c1-4-25(30,5-2)15-9-10-17(3)19-13-14-20(23(26)27)22(24(28)29)21(19)16-31-18-11-7-6-8-12-18/h6-9,11-15,17,30H,4-5,10,16H2,1-3H3,(H,26,27)(H,28,29)
InChIKeyMYVKCIFZRYUBSZ-UHFFFAOYSA-N
MW426.51 g/mol
LogP5.26
Rot. Bonds11

About 4-(6-ethyl-6-hydroxyoct-4-en-2-yl)-3-(phenoxymethyl)phthalic acid

4-(6-ethyl-6-hydroxyoct-4-en-2-yl)-3-(phenoxymethyl)phthalic acid (PubChem CID 57151052) has the molecular formula C25H30O6 and a molecular weight of 426.51 g/mol. Its IUPAC name is 4-(6-ethyl-6-hydroxyoct-4-en-2-yl)-3-(phenoxymethyl)phthalic acid.

Molecular Properties

Compound Name4-(6-ethyl-6-hydroxyoct-4-en-2-yl)-3-(phenoxymethyl)phthalic acid
PubChem CID57151052
Molecular FormulaC25H30O6
Molecular Weight426.51 g/mol
Exact Mass426.20
IUPAC Name4-(6-ethyl-6-hydroxyoct-4-en-2-yl)-3-(phenoxymethyl)phthalic acid
SMILESCCC(O)(C=CCC(C)c1ccc(C(=O)O)c(C(=O)O)c1COc1ccccc1)CC
InChIInChI=1S/C25H30O6/c1-4-25(30,5-2)15-9-10-17(3)19-13-14-20(23(26)27)22(24(28)29)21(19)16-31-18-11-7-6-8-12-18/h6-9,11-15,17,30H,4-5,10,16H2,1-3H3,(H,26,27)(H,28,29)
InChIKeyMYVKCIFZRYUBSZ-UHFFFAOYSA-N
XLogP5.26
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.51
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(6-ethyl-6-hydroxyoct-2-en-4-yn-2-yl)-3-(phenoxymethyl)phthalic acid
CID 57304292
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CID 15356978
4-[[3-[(2Z,4E)-6-ethyl-6-hydroxyocta-2,4-dien-2-yl]phenoxy]methyl]phthalic acid
CID 87950418
4-[[3-[(3E,5E)-7-ethyl-7-hydroxynona-3,5-dien-3-yl]phenoxy]methyl]phthalic acid
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3-fluoro-2-(phenoxymethyl)benzoic acid
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acetic acid;2-(phenoxymethyl)benzoic acid
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4-phenylmethoxy-2-propan-2-ylbenzoic acid
CID 23134235
4-phenylmethoxy-2-(1-trimethylsilylethyl)benzoic acid
CID 70159916
ethane;4-(phenoxymethyl)benzoic acid;propane
CID 144638943
2-(phenoxymethyl)-4-propan-2-ylpyrimidine-5-carboxylic acid
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CID 84756221
3-benzylbenzene-1,2,4-tricarboxylic acid
CID 175791914

Frequently Asked Questions

What is the IUPAC name of 4-(6-ethyl-6-hydroxyoct-4-en-2-yl)-3-(phenoxymethyl)phthalic acid?
The IUPAC name of 4-(6-ethyl-6-hydroxyoct-4-en-2-yl)-3-(phenoxymethyl)phthalic acid (CID 57151052) is 4-(6-ethyl-6-hydroxyoct-4-en-2-yl)-3-(phenoxymethyl)phthalic acid.
What is the SMILES notation for 4-(6-ethyl-6-hydroxyoct-4-en-2-yl)-3-(phenoxymethyl)phthalic acid?
The canonical SMILES for 4-(6-ethyl-6-hydroxyoct-4-en-2-yl)-3-(phenoxymethyl)phthalic acid is CCC(O)(C=CCC(C)c1ccc(C(=O)O)c(C(=O)O)c1COc1ccccc1)CC.
What is the InChIKey of 4-(6-ethyl-6-hydroxyoct-4-en-2-yl)-3-(phenoxymethyl)phthalic acid?
The InChIKey is MYVKCIFZRYUBSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O6/c1-4-25(30,5-2)15-9-10-17(3)19-13-14-20(23(26)27)22(24(28)29)21(19)16-31-18-11-7-6-8-12-18/h6-9,11-15,17,30H,4-5,10,16H2,1-3H3,(H,26,27)(H,28,29).
What are the key properties of 4-(6-ethyl-6-hydroxyoct-4-en-2-yl)-3-(phenoxymethyl)phthalic acid?
4-(6-ethyl-6-hydroxyoct-4-en-2-yl)-3-(phenoxymethyl)phthalic acid has a molecular weight of 426.51 g/mol, XLogP of 5.26, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-ethyl-6-hydroxyoct-4-en-2-yl)-3-(phenoxymethyl)phthalic acid is sourced from PubChem (CID 57151052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).