(E)-6-[2-[(E,3R)-3-hydroxybut-1-enyl]-4-methylphenyl]hex-5-enoic acid

C17H22O3 — CID 162902168

IUPAC(E)-6-[2-[(E,3R)-3-hydroxybut-1-enyl]-4-methylphenyl]hex-5-enoic acid
SMILESCc1ccc(/C=C/CCCC(=O)O)c(/C=C/[C@@H](C)O)c1
InChIInChI=1S/C17H22O3/c1-13-8-10-15(6-4-3-5-7-17(19)20)16(12-13)11-9-14(2)18/h4,6,8-12,14,18H,3,5,7H2,1-2H3,(H,19,20)/b6-4+,11-9+/t14-/m1/s1
InChIKeyXKZQTPGPFAVCDK-NOPIEOOISA-N
MW274.36 g/mol
LogP3.66
Rot. Bonds7

About (E)-6-[2-[(E,3R)-3-hydroxybut-1-enyl]-4-methylphenyl]hex-5-enoic acid

(E)-6-[2-[(E,3R)-3-hydroxybut-1-enyl]-4-methylphenyl]hex-5-enoic acid (PubChem CID 162902168) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is (E)-6-[2-[(E,3R)-3-hydroxybut-1-enyl]-4-methylphenyl]hex-5-enoic acid.

Molecular Properties

Compound Name(E)-6-[2-[(E,3R)-3-hydroxybut-1-enyl]-4-methylphenyl]hex-5-enoic acid
PubChem CID162902168
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Name(E)-6-[2-[(E,3R)-3-hydroxybut-1-enyl]-4-methylphenyl]hex-5-enoic acid
SMILESCc1ccc(/C=C/CCCC(=O)O)c(/C=C/[C@@H](C)O)c1
InChIInChI=1S/C17H22O3/c1-13-8-10-15(6-4-3-5-7-17(19)20)16(12-13)11-9-14(2)18/h4,6,8-12,14,18H,3,5,7H2,1-2H3,(H,19,20)/b6-4+,11-9+/t14-/m1/s1
InChIKeyXKZQTPGPFAVCDK-NOPIEOOISA-N
XLogP3.66
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-6-[2-[(E,3R)-3-hydroxybut-1-enyl]-4-methylphenyl]hex-5-enoic acid with MolForge

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Related Compounds

(E)-6-[2-[(E)-but-1-enyl]-5-methylphenyl]hex-5-enoic acid
CID 23760101
(E)-5-(2,5-dimethylphenyl)pent-4-enoic acid
CID 82076937
5-(2,5-dimethylphenyl)pent-4-enoic acid
CID 171372505
4-[2-[(3R)-3-hydroxyhex-1-enyl]-4-methylphenyl]but-3-enamide
CID 162918143
(E)-6-(5-tert-butyl-2-methylphenyl)hex-5-enoic acid
CID 95466871
methyl (E)-3-[2-[(E)-hex-1-enyl]-4-methylphenyl]prop-2-enoate
CID 135041775
(5E,11E,13E)-15-hydroxyhexadeca-5,11,13-trienoic acid
CID 20579712
6-[2-[1-[(2-acetamido-2-carboxyethyl)disulfanyl]butyl]-4-methylphenyl]hex-5-enoic acid
CID 162815781
(Z)-7-(2-methylphenyl)hept-6-enoic acid
CID 175666421
15-(3-methylphenyl)pentadec-5-enoic acid
CID 54509091
6-[4-(3-hydroxyoct-1-enyl)phenyl]hex-5-enoic acid
CID 74011646
(9Z,11E,13S)-13-hydroxytetradeca-9,11-dienoic acid
CID 12988295

Frequently Asked Questions

What is the IUPAC name of (E)-6-[2-[(E,3R)-3-hydroxybut-1-enyl]-4-methylphenyl]hex-5-enoic acid?
The IUPAC name of (E)-6-[2-[(E,3R)-3-hydroxybut-1-enyl]-4-methylphenyl]hex-5-enoic acid (CID 162902168) is (E)-6-[2-[(E,3R)-3-hydroxybut-1-enyl]-4-methylphenyl]hex-5-enoic acid.
What is the SMILES notation for (E)-6-[2-[(E,3R)-3-hydroxybut-1-enyl]-4-methylphenyl]hex-5-enoic acid?
The canonical SMILES for (E)-6-[2-[(E,3R)-3-hydroxybut-1-enyl]-4-methylphenyl]hex-5-enoic acid is Cc1ccc(/C=C/CCCC(=O)O)c(/C=C/[C@@H](C)O)c1.
What is the InChIKey of (E)-6-[2-[(E,3R)-3-hydroxybut-1-enyl]-4-methylphenyl]hex-5-enoic acid?
The InChIKey is XKZQTPGPFAVCDK-NOPIEOOISA-N. The full InChI is InChI=1S/C17H22O3/c1-13-8-10-15(6-4-3-5-7-17(19)20)16(12-13)11-9-14(2)18/h4,6,8-12,14,18H,3,5,7H2,1-2H3,(H,19,20)/b6-4+,11-9+/t14-/m1/s1.
What are the key properties of (E)-6-[2-[(E,3R)-3-hydroxybut-1-enyl]-4-methylphenyl]hex-5-enoic acid?
(E)-6-[2-[(E,3R)-3-hydroxybut-1-enyl]-4-methylphenyl]hex-5-enoic acid has a molecular weight of 274.36 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-[2-[(E,3R)-3-hydroxybut-1-enyl]-4-methylphenyl]hex-5-enoic acid is sourced from PubChem (CID 162902168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).