(E)-3-(4-hydroxy-3-methoxy-4-octa-2,4,6-trienoylcyclohexa-1,5-dien-1-yl)prop-2-enoic acid

C18H20O5 — CID 130319763

IUPAC(E)-3-(4-hydroxy-3-methoxy-4-octa-2,4,6-trienoylcyclohexa-1,5-dien-1-yl)prop-2-enoic acid
SMILESCC=CC=CC=CC(=O)C1(O)C=CC(/C=C/C(=O)O)=CC1OC
InChIInChI=1S/C18H20O5/c1-3-4-5-6-7-8-15(19)18(22)12-11-14(9-10-17(20)21)13-16(18)23-2/h3-13,16,22H,1-2H3,(H,20,21)/b4-3?,6-5?,8-7?,10-9+
InChIKeyAXNDQQQXVAVOQP-UCDYUXIVSA-N
MW316.35 g/mol
LogP2.13
Rot. Bonds7

About (E)-3-(4-hydroxy-3-methoxy-4-octa-2,4,6-trienoylcyclohexa-1,5-dien-1-yl)prop-2-enoic acid

(E)-3-(4-hydroxy-3-methoxy-4-octa-2,4,6-trienoylcyclohexa-1,5-dien-1-yl)prop-2-enoic acid (PubChem CID 130319763) has the molecular formula C18H20O5 and a molecular weight of 316.35 g/mol. Its IUPAC name is (E)-3-(4-hydroxy-3-methoxy-4-octa-2,4,6-trienoylcyclohexa-1,5-dien-1-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4-hydroxy-3-methoxy-4-octa-2,4,6-trienoylcyclohexa-1,5-dien-1-yl)prop-2-enoic acid
PubChem CID130319763
Molecular FormulaC18H20O5
Molecular Weight316.35 g/mol
Exact Mass316.13
IUPAC Name(E)-3-(4-hydroxy-3-methoxy-4-octa-2,4,6-trienoylcyclohexa-1,5-dien-1-yl)prop-2-enoic acid
SMILESCC=CC=CC=CC(=O)C1(O)C=CC(/C=C/C(=O)O)=CC1OC
InChIInChI=1S/C18H20O5/c1-3-4-5-6-7-8-15(19)18(22)12-11-14(9-10-17(20)21)13-16(18)23-2/h3-13,16,22H,1-2H3,(H,20,21)/b4-3?,6-5?,8-7?,10-9+
InChIKeyAXNDQQQXVAVOQP-UCDYUXIVSA-N
XLogP2.13
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 52.13
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-hydroxy-3-methoxy-4-octa-2,4,6-trienoylcyclohexa-1,5-dien-1-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(4-hydroxy-3-methoxy-4-octa-2,4,6-trienoylcyclohexa-1,5-dien-1-yl)prop-2-enoic acid (CID 130319763) is (E)-3-(4-hydroxy-3-methoxy-4-octa-2,4,6-trienoylcyclohexa-1,5-dien-1-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(4-hydroxy-3-methoxy-4-octa-2,4,6-trienoylcyclohexa-1,5-dien-1-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(4-hydroxy-3-methoxy-4-octa-2,4,6-trienoylcyclohexa-1,5-dien-1-yl)prop-2-enoic acid is CC=CC=CC=CC(=O)C1(O)C=CC(/C=C/C(=O)O)=CC1OC.
What is the InChIKey of (E)-3-(4-hydroxy-3-methoxy-4-octa-2,4,6-trienoylcyclohexa-1,5-dien-1-yl)prop-2-enoic acid?
The InChIKey is AXNDQQQXVAVOQP-UCDYUXIVSA-N. The full InChI is InChI=1S/C18H20O5/c1-3-4-5-6-7-8-15(19)18(22)12-11-14(9-10-17(20)21)13-16(18)23-2/h3-13,16,22H,1-2H3,(H,20,21)/b4-3?,6-5?,8-7?,10-9+.
What are the key properties of (E)-3-(4-hydroxy-3-methoxy-4-octa-2,4,6-trienoylcyclohexa-1,5-dien-1-yl)prop-2-enoic acid?
(E)-3-(4-hydroxy-3-methoxy-4-octa-2,4,6-trienoylcyclohexa-1,5-dien-1-yl)prop-2-enoic acid has a molecular weight of 316.35 g/mol, XLogP of 2.13, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-hydroxy-3-methoxy-4-octa-2,4,6-trienoylcyclohexa-1,5-dien-1-yl)prop-2-enoic acid is sourced from PubChem (CID 130319763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).