(E)-3-(3,4-dipropoxyphenyl)hex-2-enoic acid

C18H26O4 — CID 83957950

IUPAC(E)-3-(3,4-dipropoxyphenyl)hex-2-enoic acid
SMILESCCCOc1ccc(/C(=C/C(=O)O)CCC)cc1OCCC
InChIInChI=1S/C18H26O4/c1-4-7-14(13-18(19)20)15-8-9-16(21-10-5-2)17(12-15)22-11-6-3/h8-9,12-13H,4-7,10-11H2,1-3H3,(H,19,20)/b14-13+
InChIKeyDPTJWAYRNQGCHK-BUHFOSPRSA-N
MW306.40 g/mol
LogP4.53
Rot. Bonds10

About (E)-3-(3,4-dipropoxyphenyl)hex-2-enoic acid

(E)-3-(3,4-dipropoxyphenyl)hex-2-enoic acid (PubChem CID 83957950) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is (E)-3-(3,4-dipropoxyphenyl)hex-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3,4-dipropoxyphenyl)hex-2-enoic acid
PubChem CID83957950
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Name(E)-3-(3,4-dipropoxyphenyl)hex-2-enoic acid
SMILESCCCOc1ccc(/C(=C/C(=O)O)CCC)cc1OCCC
InChIInChI=1S/C18H26O4/c1-4-7-14(13-18(19)20)15-8-9-16(21-10-5-2)17(12-15)22-11-6-3/h8-9,12-13H,4-7,10-11H2,1-3H3,(H,19,20)/b14-13+
InChIKeyDPTJWAYRNQGCHK-BUHFOSPRSA-N
XLogP4.53
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 ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-butanoyloxy-3-propoxyphenyl)pent-2-enoic acid
CID 70409104
(E)-3-(4-ethoxy-3-methoxyphenyl)hex-2-enoic acid
CID 83958708
3-(4-hydroxy-3-propoxyphenyl)pent-2-enoic acid
CID 70409863
3-(4-hydroxy-3-methoxyphenyl)hex-2-enoic acid
CID 70408350
(E)-3-(5-bromo-2-propoxyphenyl)hex-2-enoic acid
CID 83958149
3-(3-ethoxy-4-pentanoyloxyphenyl)hex-2-enoic acid
CID 70409059
1-(3,4-dipropoxyphenyl)-3-hydroxyprop-2-en-1-one
CID 28896001
(E)-3-[3-tert-butyl-4-(2-methylpropoxy)phenyl]hex-2-enoic acid
CID 83958249
(E)-3-(4-aminophenyl)hex-2-enoic acid
CID 112721870
(E)-3-(4-propylphenyl)hex-2-enoic acid
CID 93185097
3-(diethylamino)-1-(3,4-dipropoxyphenyl)propan-1-one
CID 82050339
(E)-3-(2,3-dihydro-1H-inden-5-yl)hex-2-enoic acid
CID 82049014

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dipropoxyphenyl)hex-2-enoic acid?
The IUPAC name of (E)-3-(3,4-dipropoxyphenyl)hex-2-enoic acid (CID 83957950) is (E)-3-(3,4-dipropoxyphenyl)hex-2-enoic acid.
What is the SMILES notation for (E)-3-(3,4-dipropoxyphenyl)hex-2-enoic acid?
The canonical SMILES for (E)-3-(3,4-dipropoxyphenyl)hex-2-enoic acid is CCCOc1ccc(/C(=C/C(=O)O)CCC)cc1OCCC.
What is the InChIKey of (E)-3-(3,4-dipropoxyphenyl)hex-2-enoic acid?
The InChIKey is DPTJWAYRNQGCHK-BUHFOSPRSA-N. The full InChI is InChI=1S/C18H26O4/c1-4-7-14(13-18(19)20)15-8-9-16(21-10-5-2)17(12-15)22-11-6-3/h8-9,12-13H,4-7,10-11H2,1-3H3,(H,19,20)/b14-13+.
What are the key properties of (E)-3-(3,4-dipropoxyphenyl)hex-2-enoic acid?
(E)-3-(3,4-dipropoxyphenyl)hex-2-enoic acid has a molecular weight of 306.40 g/mol, XLogP of 4.53, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dipropoxyphenyl)hex-2-enoic acid is sourced from PubChem (CID 83957950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).