4-(2-ethoxyethoxy)-2-hydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylbenzoic acid

C26H38O5 — CID 135230955

IUPAC4-(2-ethoxyethoxy)-2-hydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylbenzoic acid
SMILESC=C(C)C1CCC(C)=CC1c1c(OCCOCC)cc(CCCCC)c(C(=O)O)c1O
InChIInChI=1S/C26H38O5/c1-6-8-9-10-19-16-22(31-14-13-30-7-2)24(25(27)23(19)26(28)29)21-15-18(5)11-12-20(21)17(3)4/h15-16,20-21,27H,3,6-14H2,1-2,4-5H3,(H,28,29)
InChIKeyIFNWMCPJMZCZAV-UHFFFAOYSA-N
MW430.59 g/mol
LogP6.25
Rot. Bonds12

About 4-(2-ethoxyethoxy)-2-hydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylbenzoic acid

4-(2-ethoxyethoxy)-2-hydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylbenzoic acid (PubChem CID 135230955) has the molecular formula C26H38O5 and a molecular weight of 430.59 g/mol. Its IUPAC name is 4-(2-ethoxyethoxy)-2-hydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylbenzoic acid.

Molecular Properties

Compound Name4-(2-ethoxyethoxy)-2-hydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylbenzoic acid
PubChem CID135230955
Molecular FormulaC26H38O5
Molecular Weight430.59 g/mol
Exact Mass430.27
IUPAC Name4-(2-ethoxyethoxy)-2-hydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylbenzoic acid
SMILESC=C(C)C1CCC(C)=CC1c1c(OCCOCC)cc(CCCCC)c(C(=O)O)c1O
InChIInChI=1S/C26H38O5/c1-6-8-9-10-19-16-22(31-14-13-30-7-2)24(25(27)23(19)26(28)29)21-15-18(5)11-12-20(21)17(3)4/h15-16,20-21,27H,3,6-14H2,1-2,4-5H3,(H,28,29)
InChIKeyIFNWMCPJMZCZAV-UHFFFAOYSA-N
XLogP6.25
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.59
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]-2-hydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylbenzoic acid
CID 134535240
4-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]-2-hydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylbenzoic acid
CID 135226536
2-hydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentyl-4-[2-(2-prop-2-ynoxyethoxy)ethoxy]benzoic acid
CID 135226534
4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-2-hydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylbenzoic acid
CID 135226540
carbanide;[4-carboxy-3-hydroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]methylazanium
CID 158233633
2,4-dihydroxy-3-[(6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoic acid
CID 5315658
6-heptyl-2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzoic acid
CID 154673207
2,4-dimethoxy-3-[(1S,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoic acid
CID 168807145
3-[2-[2-[2-[2-[2-[2-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenol
CID 172914300
N-[4-[2-[2-[2-[3-[[2,4-dihydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylbenzoyl]amino]propoxy]ethoxy]ethoxy]ethoxy]butyl]-2,4-dihydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylbenzamide
CID 159357884
carbanide;chloroplatinum;bis(2,4-dihydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylbenzoic acid);bis(propan-2-ylazanide)
CID 165154322
2,4-dihydroxy-3-[(6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-propylbenzoic acid
CID 172516482

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethoxyethoxy)-2-hydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylbenzoic acid?
The IUPAC name of 4-(2-ethoxyethoxy)-2-hydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylbenzoic acid (CID 135230955) is 4-(2-ethoxyethoxy)-2-hydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylbenzoic acid.
What is the SMILES notation for 4-(2-ethoxyethoxy)-2-hydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylbenzoic acid?
The canonical SMILES for 4-(2-ethoxyethoxy)-2-hydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylbenzoic acid is C=C(C)C1CCC(C)=CC1c1c(OCCOCC)cc(CCCCC)c(C(=O)O)c1O.
What is the InChIKey of 4-(2-ethoxyethoxy)-2-hydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylbenzoic acid?
The InChIKey is IFNWMCPJMZCZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O5/c1-6-8-9-10-19-16-22(31-14-13-30-7-2)24(25(27)23(19)26(28)29)21-15-18(5)11-12-20(21)17(3)4/h15-16,20-21,27H,3,6-14H2,1-2,4-5H3,(H,28,29).
What are the key properties of 4-(2-ethoxyethoxy)-2-hydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylbenzoic acid?
4-(2-ethoxyethoxy)-2-hydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylbenzoic acid has a molecular weight of 430.59 g/mol, XLogP of 6.25, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethoxyethoxy)-2-hydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylbenzoic acid is sourced from PubChem (CID 135230955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).