(E)-4-(5-propylthiophen-2-yl)hex-3-enoic acid

C13H18O2S — CID 83957700

IUPAC(E)-4-(5-propylthiophen-2-yl)hex-3-enoic acid
SMILESCCCc1ccc(/C(=C/CC(=O)O)CC)s1
InChIInChI=1S/C13H18O2S/c1-3-5-11-7-8-12(16-11)10(4-2)6-9-13(14)15/h6-8H,3-5,9H2,1-2H3,(H,14,15)/b10-6+
InChIKeyIOTWOAGBVQOJOJ-UXBLZVDNSA-N
MW238.35 g/mol
LogP3.97
Rot. Bonds6

About (E)-4-(5-propylthiophen-2-yl)hex-3-enoic acid

(E)-4-(5-propylthiophen-2-yl)hex-3-enoic acid (PubChem CID 83957700) has the molecular formula C13H18O2S and a molecular weight of 238.35 g/mol. Its IUPAC name is (E)-4-(5-propylthiophen-2-yl)hex-3-enoic acid.

Molecular Properties

Compound Name(E)-4-(5-propylthiophen-2-yl)hex-3-enoic acid
PubChem CID83957700
Molecular FormulaC13H18O2S
Molecular Weight238.35 g/mol
Exact Mass238.10
IUPAC Name(E)-4-(5-propylthiophen-2-yl)hex-3-enoic acid
SMILESCCCc1ccc(/C(=C/CC(=O)O)CC)s1
InChIInChI=1S/C13H18O2S/c1-3-5-11-7-8-12(16-11)10(4-2)6-9-13(14)15/h6-8H,3-5,9H2,1-2H3,(H,14,15)/b10-6+
InChIKeyIOTWOAGBVQOJOJ-UXBLZVDNSA-N
XLogP3.97
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 5-propylthiophene-2-carboxylate
CID 14933665
2,5-dipropylthiophene
CID 587485
(Z)-5-[5-[2-[3,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethyl]thiophen-2-yl]hept-4-enoic acid
CID 20636340
(E)-3-(5-methylthiophen-2-yl)-1-(5-propylthiophen-2-yl)prop-2-en-1-one
CID 19545186
3-hydroxypropyl 5-propylthiophene-2-carboxylate
CID 139420847
(E)-3-(1-methylpyrazol-3-yl)-1-(5-propylthiophen-2-yl)prop-2-en-1-one
CID 19545170
(E)-3-(2-bromophenyl)-1-(5-propylthiophen-2-yl)prop-2-en-1-one
CID 19545219
(E)-4-(5-methylthiophen-2-yl)pent-3-enoic acid
CID 83957677
(E)-3-(5-chlorothiophen-2-yl)pent-2-enoic acid
CID 82048795
(E)-3-(5-methylthiophen-2-yl)pent-2-enoic acid
CID 83957672
(E)-4-(2-methoxyphenyl)hex-3-enoic acid
CID 83957656
3-[5-(methylcarbamoyl)thiophen-2-yl]propanoic acid
CID 175729624

Frequently Asked Questions

What is the IUPAC name of (E)-4-(5-propylthiophen-2-yl)hex-3-enoic acid?
The IUPAC name of (E)-4-(5-propylthiophen-2-yl)hex-3-enoic acid (CID 83957700) is (E)-4-(5-propylthiophen-2-yl)hex-3-enoic acid.
What is the SMILES notation for (E)-4-(5-propylthiophen-2-yl)hex-3-enoic acid?
The canonical SMILES for (E)-4-(5-propylthiophen-2-yl)hex-3-enoic acid is CCCc1ccc(/C(=C/CC(=O)O)CC)s1.
What is the InChIKey of (E)-4-(5-propylthiophen-2-yl)hex-3-enoic acid?
The InChIKey is IOTWOAGBVQOJOJ-UXBLZVDNSA-N. The full InChI is InChI=1S/C13H18O2S/c1-3-5-11-7-8-12(16-11)10(4-2)6-9-13(14)15/h6-8H,3-5,9H2,1-2H3,(H,14,15)/b10-6+.
What are the key properties of (E)-4-(5-propylthiophen-2-yl)hex-3-enoic acid?
(E)-4-(5-propylthiophen-2-yl)hex-3-enoic acid has a molecular weight of 238.35 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(5-propylthiophen-2-yl)hex-3-enoic acid is sourced from PubChem (CID 83957700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).