3-(3-cyclopentyl-2-pentoxyphenyl)prop-2-enoic acid

C19H26O3 — CID 54515569

IUPAC3-(3-cyclopentyl-2-pentoxyphenyl)prop-2-enoic acid
SMILESCCCCCOc1c(C=CC(=O)O)cccc1C1CCCC1
InChIInChI=1S/C19H26O3/c1-2-3-6-14-22-19-16(12-13-18(20)21)10-7-11-17(19)15-8-4-5-9-15/h7,10-13,15H,2-6,8-9,14H2,1H3,(H,20,21)
InChIKeyYMENGHBAUZUMKS-UHFFFAOYSA-N
MW302.41 g/mol
LogP5.01
Rot. Bonds8

About 3-(3-cyclopentyl-2-pentoxyphenyl)prop-2-enoic acid

3-(3-cyclopentyl-2-pentoxyphenyl)prop-2-enoic acid (PubChem CID 54515569) has the molecular formula C19H26O3 and a molecular weight of 302.41 g/mol. Its IUPAC name is 3-(3-cyclopentyl-2-pentoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(3-cyclopentyl-2-pentoxyphenyl)prop-2-enoic acid
PubChem CID54515569
Molecular FormulaC19H26O3
Molecular Weight302.41 g/mol
Exact Mass302.19
IUPAC Name3-(3-cyclopentyl-2-pentoxyphenyl)prop-2-enoic acid
SMILESCCCCCOc1c(C=CC(=O)O)cccc1C1CCCC1
InChIInChI=1S/C19H26O3/c1-2-3-6-14-22-19-16(12-13-18(20)21)10-7-11-17(19)15-8-4-5-9-15/h7,10-13,15H,2-6,8-9,14H2,1H3,(H,20,21)
InChIKeyYMENGHBAUZUMKS-UHFFFAOYSA-N
XLogP5.01
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.41
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(3-cyclopentyl-2-dodecoxyphenyl)prop-2-enoate
CID 54085245
3-(2,3-dihexoxyphenyl)prop-2-enoic acid
CID 151218954
(E)-3-(2-heptoxy-3-methoxyphenyl)prop-2-enoic acid
CID 43471820
3-(2-undecoxyphenyl)prop-2-enoic acid
CID 139730297
ethyl 3-[3-cyclopentyl-2-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate
CID 54281672
3-[3-bromo-2-[3-(oxolan-2-yl)propoxy]phenyl]prop-2-enoic acid
CID 77058018
(E)-3-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-carboxyethenyl]-2,5-dihexadecoxyphenyl]ethenyl]-2,5-dihexadecoxyphenyl]ethenyl]-2,5-dihexadecoxyphenyl]prop-2-enoic acid
CID 102032929
(E)-3-[3-fluoro-2-(2-methoxyethoxy)phenyl]prop-2-enoic acid
CID 112614242
(E)-3-[2-(2-fluoroethoxy)-3-methylphenyl]prop-2-enoic acid
CID 112614415
(E)-4-(3-hexoxy-2-methoxyphenyl)-2-oxobut-3-enoic acid
CID 82160648
3-(3-bromo-2-ethoxyphenyl)prop-2-enoic acid
CID 61392204
3-(3-bromo-2-cyclopentyloxyphenyl)prop-2-enoic acid
CID 61392069

Frequently Asked Questions

What is the IUPAC name of 3-(3-cyclopentyl-2-pentoxyphenyl)prop-2-enoic acid?
The IUPAC name of 3-(3-cyclopentyl-2-pentoxyphenyl)prop-2-enoic acid (CID 54515569) is 3-(3-cyclopentyl-2-pentoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for 3-(3-cyclopentyl-2-pentoxyphenyl)prop-2-enoic acid?
The canonical SMILES for 3-(3-cyclopentyl-2-pentoxyphenyl)prop-2-enoic acid is CCCCCOc1c(C=CC(=O)O)cccc1C1CCCC1.
What is the InChIKey of 3-(3-cyclopentyl-2-pentoxyphenyl)prop-2-enoic acid?
The InChIKey is YMENGHBAUZUMKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O3/c1-2-3-6-14-22-19-16(12-13-18(20)21)10-7-11-17(19)15-8-4-5-9-15/h7,10-13,15H,2-6,8-9,14H2,1H3,(H,20,21).
What are the key properties of 3-(3-cyclopentyl-2-pentoxyphenyl)prop-2-enoic acid?
3-(3-cyclopentyl-2-pentoxyphenyl)prop-2-enoic acid has a molecular weight of 302.41 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyclopentyl-2-pentoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 54515569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).