(E)-4-(3-chloro-2,4-dimethyl-6-propoxyphenyl)hept-3-enoic acid

C18H25ClO3 — CID 83958665

IUPAC(E)-4-(3-chloro-2,4-dimethyl-6-propoxyphenyl)hept-3-enoic acid
SMILESCCCOc1cc(C)c(Cl)c(C)c1/C(=C/CC(=O)O)CCC
InChIInChI=1S/C18H25ClO3/c1-5-7-14(8-9-16(20)21)17-13(4)18(19)12(3)11-15(17)22-10-6-2/h8,11H,5-7,9-10H2,1-4H3,(H,20,21)/b14-8+
InChIKeyCKGSPLGJXNHRKI-RIYZIHGNSA-N
MW324.85 g/mol
LogP5.40
Rot. Bonds8

About (E)-4-(3-chloro-2,4-dimethyl-6-propoxyphenyl)hept-3-enoic acid

(E)-4-(3-chloro-2,4-dimethyl-6-propoxyphenyl)hept-3-enoic acid (PubChem CID 83958665) has the molecular formula C18H25ClO3 and a molecular weight of 324.85 g/mol. Its IUPAC name is (E)-4-(3-chloro-2,4-dimethyl-6-propoxyphenyl)hept-3-enoic acid.

Molecular Properties

Compound Name(E)-4-(3-chloro-2,4-dimethyl-6-propoxyphenyl)hept-3-enoic acid
PubChem CID83958665
Molecular FormulaC18H25ClO3
Molecular Weight324.85 g/mol
Exact Mass324.15
IUPAC Name(E)-4-(3-chloro-2,4-dimethyl-6-propoxyphenyl)hept-3-enoic acid
SMILESCCCOc1cc(C)c(Cl)c(C)c1/C(=C/CC(=O)O)CCC
InChIInChI=1S/C18H25ClO3/c1-5-7-14(8-9-16(20)21)17-13(4)18(19)12(3)11-15(17)22-10-6-2/h8,11H,5-7,9-10H2,1-4H3,(H,20,21)/b14-8+
InChIKeyCKGSPLGJXNHRKI-RIYZIHGNSA-N
XLogP5.40
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.85
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(E)-3-(3-chloro-2,4-dimethyl-6-propoxyphenyl)but-2-enoic acid
CID 83958664
1-(3-chloro-2,4-dimethyl-6-propoxyphenyl)-2-propylsulfanylethanone
CID 82053373
(E)-4-(5-chloro-2-methoxy-4-methylphenyl)hept-3-enoic acid
CID 83958588
3-(3-chloro-2,4-dimethyl-6-propoxyphenyl)butanoic acid
CID 83958660
(E)-4-(2-chloro-4,5-dimethylphenyl)hept-3-enoic acid
CID 83957877
3-(3-chloro-2,4-dimethyl-6-propoxyphenyl)pentanoic acid
CID 83958661
1-(3-chloro-2,4-dimethyl-6-propoxyphenyl)-2-piperidin-1-ylethanone
CID 82053366
(3-chloro-2,4-dimethyl-6-propoxyphenyl)-pyrrolidin-2-ylmethanone
CID 82553105
ethyl 2-oxo-2-(2,3,6-trimethyl-4-propoxyphenyl)acetate
CID 82552592
3-chloro-2,4-dimethyl-6-propoxyaniline
CID 82053375
3-chloro-2,5-dimethyl-6-propoxybenzoic acid
CID 82266755
2-chloro-6-methyl-4-propoxypyridine-3-carboxylic acid
CID 87496679

Frequently Asked Questions

What is the IUPAC name of (E)-4-(3-chloro-2,4-dimethyl-6-propoxyphenyl)hept-3-enoic acid?
The IUPAC name of (E)-4-(3-chloro-2,4-dimethyl-6-propoxyphenyl)hept-3-enoic acid (CID 83958665) is (E)-4-(3-chloro-2,4-dimethyl-6-propoxyphenyl)hept-3-enoic acid.
What is the SMILES notation for (E)-4-(3-chloro-2,4-dimethyl-6-propoxyphenyl)hept-3-enoic acid?
The canonical SMILES for (E)-4-(3-chloro-2,4-dimethyl-6-propoxyphenyl)hept-3-enoic acid is CCCOc1cc(C)c(Cl)c(C)c1/C(=C/CC(=O)O)CCC.
What is the InChIKey of (E)-4-(3-chloro-2,4-dimethyl-6-propoxyphenyl)hept-3-enoic acid?
The InChIKey is CKGSPLGJXNHRKI-RIYZIHGNSA-N. The full InChI is InChI=1S/C18H25ClO3/c1-5-7-14(8-9-16(20)21)17-13(4)18(19)12(3)11-15(17)22-10-6-2/h8,11H,5-7,9-10H2,1-4H3,(H,20,21)/b14-8+.
What are the key properties of (E)-4-(3-chloro-2,4-dimethyl-6-propoxyphenyl)hept-3-enoic acid?
(E)-4-(3-chloro-2,4-dimethyl-6-propoxyphenyl)hept-3-enoic acid has a molecular weight of 324.85 g/mol, XLogP of 5.40, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3-chloro-2,4-dimethyl-6-propoxyphenyl)hept-3-enoic acid is sourced from PubChem (CID 83958665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).