(E)-3-[3-[(1E,3E,5S,6S,8S)-5,6,8-trihydroxy-3-methylnona-1,3-dienyl]phenyl]prop-2-enoic acid

C19H24O5 — CID 126683740

IUPAC(E)-3-[3-[(1E,3E,5S,6S,8S)-5,6,8-trihydroxy-3-methylnona-1,3-dienyl]phenyl]prop-2-enoic acid
SMILESCC(/C=C/c1cccc(/C=C/C(=O)O)c1)=C\[C@H](O)[C@@H](O)C[C@H](C)O
InChIInChI=1S/C19H24O5/c1-13(10-17(21)18(22)11-14(2)20)6-7-15-4-3-5-16(12-15)8-9-19(23)24/h3-10,12,14,17-18,20-22H,11H2,1-2H3,(H,23,24)/b7-6+,9-8+,13-10+/t14-,17-,18-/m0/s1
InChIKeyHENWZWHPNVADJI-NVWFNBLFSA-N
MW332.40 g/mol
LogP2.24
Rot. Bonds8

About (E)-3-[3-[(1E,3E,5S,6S,8S)-5,6,8-trihydroxy-3-methylnona-1,3-dienyl]phenyl]prop-2-enoic acid

(E)-3-[3-[(1E,3E,5S,6S,8S)-5,6,8-trihydroxy-3-methylnona-1,3-dienyl]phenyl]prop-2-enoic acid (PubChem CID 126683740) has the molecular formula C19H24O5 and a molecular weight of 332.40 g/mol. Its IUPAC name is (E)-3-[3-[(1E,3E,5S,6S,8S)-5,6,8-trihydroxy-3-methylnona-1,3-dienyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[(1E,3E,5S,6S,8S)-5,6,8-trihydroxy-3-methylnona-1,3-dienyl]phenyl]prop-2-enoic acid
PubChem CID126683740
Molecular FormulaC19H24O5
Molecular Weight332.40 g/mol
Exact Mass332.16
IUPAC Name(E)-3-[3-[(1E,3E,5S,6S,8S)-5,6,8-trihydroxy-3-methylnona-1,3-dienyl]phenyl]prop-2-enoic acid
SMILESCC(/C=C/c1cccc(/C=C/C(=O)O)c1)=C\[C@H](O)[C@@H](O)C[C@H](C)O
InChIInChI=1S/C19H24O5/c1-13(10-17(21)18(22)11-14(2)20)6-7-15-4-3-5-16(12-15)8-9-19(23)24/h3-10,12,14,17-18,20-22H,11H2,1-2H3,(H,23,24)/b7-6+,9-8+,13-10+/t14-,17-,18-/m0/s1
InChIKeyHENWZWHPNVADJI-NVWFNBLFSA-N
XLogP2.24
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(6S,9E,12R)-2-oxo-12-propan-2-yl-1-oxacyclododec-9-en-6-yl] 3-[(1E,3E,5S,6S,8S)-5,6,8-trihydroxy-3-methylnona-1,3-dienyl]benzoate
CID 126704605
3-[3-(2-methylpropoxymethyl)phenyl]prop-2-enoic acid
CID 54974638
(E)-3-[3-[[3-hydroxybutyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 113499840
(E)-3-[3-(propan-2-ylsulfanylmethyl)phenyl]prop-2-enoic acid
CID 109375695
(E)-3-(3-pentan-3-ylphenyl)prop-2-enoic acid
CID 126760295
(E)-3-[3-[(2-amino-4-methylpentanoyl)amino]phenyl]prop-2-enoic acid
CID 115339756
3-(3-butoxyphenyl)prop-2-enoic acid
CID 54374126
3-(3-hex-1-enylphenyl)prop-2-enoic acid
CID 57256540
2-[3-(2-carboxyethenyl)phenoxy]propanoic acid
CID 76914386
3-[3-[[ethyl(propan-2-yl)amino]methyl]phenyl]prop-2-enoic acid
CID 54975079
3-[3-[[bis(2-methylpropyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76909294
3-[3-(3-oxo-3-phenylprop-1-enyl)phenyl]prop-2-enoic acid
CID 75076829

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[(1E,3E,5S,6S,8S)-5,6,8-trihydroxy-3-methylnona-1,3-dienyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[(1E,3E,5S,6S,8S)-5,6,8-trihydroxy-3-methylnona-1,3-dienyl]phenyl]prop-2-enoic acid (CID 126683740) is (E)-3-[3-[(1E,3E,5S,6S,8S)-5,6,8-trihydroxy-3-methylnona-1,3-dienyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[(1E,3E,5S,6S,8S)-5,6,8-trihydroxy-3-methylnona-1,3-dienyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[(1E,3E,5S,6S,8S)-5,6,8-trihydroxy-3-methylnona-1,3-dienyl]phenyl]prop-2-enoic acid is CC(/C=C/c1cccc(/C=C/C(=O)O)c1)=C\[C@H](O)[C@@H](O)C[C@H](C)O.
What is the InChIKey of (E)-3-[3-[(1E,3E,5S,6S,8S)-5,6,8-trihydroxy-3-methylnona-1,3-dienyl]phenyl]prop-2-enoic acid?
The InChIKey is HENWZWHPNVADJI-NVWFNBLFSA-N. The full InChI is InChI=1S/C19H24O5/c1-13(10-17(21)18(22)11-14(2)20)6-7-15-4-3-5-16(12-15)8-9-19(23)24/h3-10,12,14,17-18,20-22H,11H2,1-2H3,(H,23,24)/b7-6+,9-8+,13-10+/t14-,17-,18-/m0/s1.
What are the key properties of (E)-3-[3-[(1E,3E,5S,6S,8S)-5,6,8-trihydroxy-3-methylnona-1,3-dienyl]phenyl]prop-2-enoic acid?
(E)-3-[3-[(1E,3E,5S,6S,8S)-5,6,8-trihydroxy-3-methylnona-1,3-dienyl]phenyl]prop-2-enoic acid has a molecular weight of 332.40 g/mol, XLogP of 2.24, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[(1E,3E,5S,6S,8S)-5,6,8-trihydroxy-3-methylnona-1,3-dienyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 126683740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).