4-[[3-[(3E,5E)-7-ethyl-7-hydroxynona-3,5-dien-3-yl]phenoxy]methyl]phthalic acid

C26H30O6 — CID 87950019

IUPAC4-[[3-[(3E,5E)-7-ethyl-7-hydroxynona-3,5-dien-3-yl]phenoxy]methyl]phthalic acid
SMILESCC/C(=C\C=C\C(O)(CC)CC)c1cccc(OCc2ccc(C(=O)O)c(C(=O)O)c2)c1
InChIInChI=1S/C26H30O6/c1-4-19(10-8-14-26(31,5-2)6-3)20-9-7-11-21(16-20)32-17-18-12-13-22(24(27)28)23(15-18)25(29)30/h7-16,31H,4-6,17H2,1-3H3,(H,27,28)(H,29,30)/b14-8+,19-10+
InChIKeyHSSDQMIAYBETAS-PCQBTJQKSA-N
MW438.52 g/mol
LogP5.56
Rot. Bonds11

About 4-[[3-[(3E,5E)-7-ethyl-7-hydroxynona-3,5-dien-3-yl]phenoxy]methyl]phthalic acid

4-[[3-[(3E,5E)-7-ethyl-7-hydroxynona-3,5-dien-3-yl]phenoxy]methyl]phthalic acid (PubChem CID 87950019) has the molecular formula C26H30O6 and a molecular weight of 438.52 g/mol. Its IUPAC name is 4-[[3-[(3E,5E)-7-ethyl-7-hydroxynona-3,5-dien-3-yl]phenoxy]methyl]phthalic acid.

Molecular Properties

Compound Name4-[[3-[(3E,5E)-7-ethyl-7-hydroxynona-3,5-dien-3-yl]phenoxy]methyl]phthalic acid
PubChem CID87950019
Molecular FormulaC26H30O6
Molecular Weight438.52 g/mol
Exact Mass438.20
IUPAC Name4-[[3-[(3E,5E)-7-ethyl-7-hydroxynona-3,5-dien-3-yl]phenoxy]methyl]phthalic acid
SMILESCC/C(=C\C=C\C(O)(CC)CC)c1cccc(OCc2ccc(C(=O)O)c(C(=O)O)c2)c1
InChIInChI=1S/C26H30O6/c1-4-19(10-8-14-26(31,5-2)6-3)20-9-7-11-21(16-20)32-17-18-12-13-22(24(27)28)23(15-18)25(29)30/h7-16,31H,4-6,17H2,1-3H3,(H,27,28)(H,29,30)/b14-8+,19-10+
InChIKeyHSSDQMIAYBETAS-PCQBTJQKSA-N
XLogP5.56
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.52
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[[3-[(3E,5E)-7-ethyl-7-hydroxynona-3,5-dien-3-yl]phenoxy]methyl]phthalic acid with MolForge

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Related Compounds

4-[[3-[(2Z,4E)-6-ethyl-6-hydroxyocta-2,4-dien-2-yl]phenoxy]methyl]phthalic acid
CID 87950418
4-[[3-[(E)-6-ethyl-6-hydroxyoct-2-en-4-yn-2-yl]phenoxy]methyl]phthalic acid
CID 87950178
7-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]phenyl]-3-ethylocta-4,6-dien-3-ol
CID 57058058
7-[3-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]phenyl]-3-ethylnona-4,6-dien-3-ol
CID 54086470
3-[(4-ethenylphenyl)methoxy]benzoic acid
CID 168678013
3-[(4-butylphenyl)methoxy]benzoic acid
CID 66912959
ethane;4-phenylmethoxyphthalic acid
CID 90802135
3-[(3-carbamoylphenoxy)methyl]benzoic acid
CID 24710779
3-[(4-ethylphenoxy)methyl]benzoic acid
CID 891200
3-[(3-fluorophenyl)methoxy]benzoic acid
CID 6463764
4-[[4-(4-carboxyphenoxy)phenyl]methoxy]phthalic acid
CID 141018936
3-[(3-bromo-4-methoxyphenyl)methoxy]benzoic acid
CID 45286749

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(3E,5E)-7-ethyl-7-hydroxynona-3,5-dien-3-yl]phenoxy]methyl]phthalic acid?
The IUPAC name of 4-[[3-[(3E,5E)-7-ethyl-7-hydroxynona-3,5-dien-3-yl]phenoxy]methyl]phthalic acid (CID 87950019) is 4-[[3-[(3E,5E)-7-ethyl-7-hydroxynona-3,5-dien-3-yl]phenoxy]methyl]phthalic acid.
What is the SMILES notation for 4-[[3-[(3E,5E)-7-ethyl-7-hydroxynona-3,5-dien-3-yl]phenoxy]methyl]phthalic acid?
The canonical SMILES for 4-[[3-[(3E,5E)-7-ethyl-7-hydroxynona-3,5-dien-3-yl]phenoxy]methyl]phthalic acid is CC/C(=C\C=C\C(O)(CC)CC)c1cccc(OCc2ccc(C(=O)O)c(C(=O)O)c2)c1.
What is the InChIKey of 4-[[3-[(3E,5E)-7-ethyl-7-hydroxynona-3,5-dien-3-yl]phenoxy]methyl]phthalic acid?
The InChIKey is HSSDQMIAYBETAS-PCQBTJQKSA-N. The full InChI is InChI=1S/C26H30O6/c1-4-19(10-8-14-26(31,5-2)6-3)20-9-7-11-21(16-20)32-17-18-12-13-22(24(27)28)23(15-18)25(29)30/h7-16,31H,4-6,17H2,1-3H3,(H,27,28)(H,29,30)/b14-8+,19-10+.
What are the key properties of 4-[[3-[(3E,5E)-7-ethyl-7-hydroxynona-3,5-dien-3-yl]phenoxy]methyl]phthalic acid?
4-[[3-[(3E,5E)-7-ethyl-7-hydroxynona-3,5-dien-3-yl]phenoxy]methyl]phthalic acid has a molecular weight of 438.52 g/mol, XLogP of 5.56, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(3E,5E)-7-ethyl-7-hydroxynona-3,5-dien-3-yl]phenoxy]methyl]phthalic acid is sourced from PubChem (CID 87950019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).