(3R)-3-(2,6-dimethoxy-4-pentylphenyl)pent-4-enoic acid

C18H26O4 — CID 102470839

IUPAC(3R)-3-(2,6-dimethoxy-4-pentylphenyl)pent-4-enoic acid
SMILESC=C[C@@H](CC(=O)O)c1c(OC)cc(CCCCC)cc1OC
InChIInChI=1S/C18H26O4/c1-5-7-8-9-13-10-15(21-3)18(16(11-13)22-4)14(6-2)12-17(19)20/h6,10-11,14H,2,5,7-9,12H2,1,3-4H3,(H,19,20)/t14-/m0/s1
InChIKeyDJPYSXZGQLBVEL-AWEZNQCLSA-N
MW306.40 g/mol
LogP4.18
Rot. Bonds10

About (3R)-3-(2,6-dimethoxy-4-pentylphenyl)pent-4-enoic acid

(3R)-3-(2,6-dimethoxy-4-pentylphenyl)pent-4-enoic acid (PubChem CID 102470839) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is (3R)-3-(2,6-dimethoxy-4-pentylphenyl)pent-4-enoic acid.

Molecular Properties

Compound Name(3R)-3-(2,6-dimethoxy-4-pentylphenyl)pent-4-enoic acid
PubChem CID102470839
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Name(3R)-3-(2,6-dimethoxy-4-pentylphenyl)pent-4-enoic acid
SMILESC=C[C@@H](CC(=O)O)c1c(OC)cc(CCCCC)cc1OC
InChIInChI=1S/C18H26O4/c1-5-7-8-9-13-10-15(21-3)18(16(11-13)22-4)14(6-2)12-17(19)20/h6,10-11,14H,2,5,7-9,12H2,1,3-4H3,(H,19,20)/t14-/m0/s1
InChIKeyDJPYSXZGQLBVEL-AWEZNQCLSA-N
XLogP4.18
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2,6-dimethoxy-4-pentylphenol
CID 22625510
2-(4-heptyl-2-methoxyphenoxy)acetic acid
CID 154352108
2-bromo-1,3-dimethoxy-5-pentylbenzene
CID 14964361
3-[4-(hydroxymethyl)-2-methoxyphenyl]octanoic acid
CID 19348473
2-(3,5-dipentylphenyl)acetic acid
CID 78319081
4-(3-chloro-5-methoxy-4-propan-2-ylphenyl)butanoic acid
CID 117430020
5-heptadecyl-2,3-dimethoxyphenol
CID 11794867
2-ethyl-3-methoxy-5-pentylphenol
CID 123850544
2-(2,5-dimethoxy-4-pentylsulfanylphenyl)acetic acid
CID 3075990
CID 66930918
CID 66930918
formamide;2-methoxy-1-methyl-4-pentylbenzene
CID 142217487
2-(4-hexoxy-3,5-dimethoxyphenyl)acetic acid
CID 143268084

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(2,6-dimethoxy-4-pentylphenyl)pent-4-enoic acid?
The IUPAC name of (3R)-3-(2,6-dimethoxy-4-pentylphenyl)pent-4-enoic acid (CID 102470839) is (3R)-3-(2,6-dimethoxy-4-pentylphenyl)pent-4-enoic acid.
What is the SMILES notation for (3R)-3-(2,6-dimethoxy-4-pentylphenyl)pent-4-enoic acid?
The canonical SMILES for (3R)-3-(2,6-dimethoxy-4-pentylphenyl)pent-4-enoic acid is C=C[C@@H](CC(=O)O)c1c(OC)cc(CCCCC)cc1OC.
What is the InChIKey of (3R)-3-(2,6-dimethoxy-4-pentylphenyl)pent-4-enoic acid?
The InChIKey is DJPYSXZGQLBVEL-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H26O4/c1-5-7-8-9-13-10-15(21-3)18(16(11-13)22-4)14(6-2)12-17(19)20/h6,10-11,14H,2,5,7-9,12H2,1,3-4H3,(H,19,20)/t14-/m0/s1.
What are the key properties of (3R)-3-(2,6-dimethoxy-4-pentylphenyl)pent-4-enoic acid?
(3R)-3-(2,6-dimethoxy-4-pentylphenyl)pent-4-enoic acid has a molecular weight of 306.40 g/mol, XLogP of 4.18, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(2,6-dimethoxy-4-pentylphenyl)pent-4-enoic acid is sourced from PubChem (CID 102470839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).