(2E,4Z)-5-[(6R,8R)-6-hydroxy-2,6,8-trimethyl-7,8-dihydro-5H-naphthalen-1-yl]penta-2,4-dienoic acid

C18H22O3 — CID 118719404

IUPAC(2E,4Z)-5-[(6R,8R)-6-hydroxy-2,6,8-trimethyl-7,8-dihydro-5H-naphthalen-1-yl]penta-2,4-dienoic acid
SMILESCc1ccc2c(c1/C=C\C=C\C(=O)O)[C@H](C)C[C@@](C)(O)C2
InChIInChI=1S/C18H22O3/c1-12-8-9-14-11-18(3,21)10-13(2)17(14)15(12)6-4-5-7-16(19)20/h4-9,13,21H,10-11H2,1-3H3,(H,19,20)/b6-4-,7-5+/t13-,18-/m1/s1
InChIKeyWGCSETPVPVTTSA-RYWNCQKMSA-N
MW286.37 g/mol
LogP3.45
Rot. Bonds3

About (2E,4Z)-5-[(6R,8R)-6-hydroxy-2,6,8-trimethyl-7,8-dihydro-5H-naphthalen-1-yl]penta-2,4-dienoic acid

(2E,4Z)-5-[(6R,8R)-6-hydroxy-2,6,8-trimethyl-7,8-dihydro-5H-naphthalen-1-yl]penta-2,4-dienoic acid (PubChem CID 118719404) has the molecular formula C18H22O3 and a molecular weight of 286.37 g/mol. Its IUPAC name is (2E,4Z)-5-[(6R,8R)-6-hydroxy-2,6,8-trimethyl-7,8-dihydro-5H-naphthalen-1-yl]penta-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4Z)-5-[(6R,8R)-6-hydroxy-2,6,8-trimethyl-7,8-dihydro-5H-naphthalen-1-yl]penta-2,4-dienoic acid
PubChem CID118719404
Molecular FormulaC18H22O3
Molecular Weight286.37 g/mol
Exact Mass286.16
IUPAC Name(2E,4Z)-5-[(6R,8R)-6-hydroxy-2,6,8-trimethyl-7,8-dihydro-5H-naphthalen-1-yl]penta-2,4-dienoic acid
SMILESCc1ccc2c(c1/C=C\C=C\C(=O)O)[C@H](C)C[C@@](C)(O)C2
InChIInChI=1S/C18H22O3/c1-12-8-9-14-11-18(3,21)10-13(2)17(14)15(12)6-4-5-7-16(19)20/h4-9,13,21H,10-11H2,1-3H3,(H,19,20)/b6-4-,7-5+/t13-,18-/m1/s1
InChIKeyWGCSETPVPVTTSA-RYWNCQKMSA-N
XLogP3.45
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (2E,4Z)-5-[(6R,8R)-6-hydroxy-2,6,8-trimethyl-7,8-dihydro-5H-naphthalen-1-yl]penta-2,4-dienoic acid?
The IUPAC name of (2E,4Z)-5-[(6R,8R)-6-hydroxy-2,6,8-trimethyl-7,8-dihydro-5H-naphthalen-1-yl]penta-2,4-dienoic acid (CID 118719404) is (2E,4Z)-5-[(6R,8R)-6-hydroxy-2,6,8-trimethyl-7,8-dihydro-5H-naphthalen-1-yl]penta-2,4-dienoic acid.
What is the SMILES notation for (2E,4Z)-5-[(6R,8R)-6-hydroxy-2,6,8-trimethyl-7,8-dihydro-5H-naphthalen-1-yl]penta-2,4-dienoic acid?
The canonical SMILES for (2E,4Z)-5-[(6R,8R)-6-hydroxy-2,6,8-trimethyl-7,8-dihydro-5H-naphthalen-1-yl]penta-2,4-dienoic acid is Cc1ccc2c(c1/C=C\C=C\C(=O)O)[C@H](C)C[C@@](C)(O)C2.
What is the InChIKey of (2E,4Z)-5-[(6R,8R)-6-hydroxy-2,6,8-trimethyl-7,8-dihydro-5H-naphthalen-1-yl]penta-2,4-dienoic acid?
The InChIKey is WGCSETPVPVTTSA-RYWNCQKMSA-N. The full InChI is InChI=1S/C18H22O3/c1-12-8-9-14-11-18(3,21)10-13(2)17(14)15(12)6-4-5-7-16(19)20/h4-9,13,21H,10-11H2,1-3H3,(H,19,20)/b6-4-,7-5+/t13-,18-/m1/s1.
What are the key properties of (2E,4Z)-5-[(6R,8R)-6-hydroxy-2,6,8-trimethyl-7,8-dihydro-5H-naphthalen-1-yl]penta-2,4-dienoic acid?
(2E,4Z)-5-[(6R,8R)-6-hydroxy-2,6,8-trimethyl-7,8-dihydro-5H-naphthalen-1-yl]penta-2,4-dienoic acid has a molecular weight of 286.37 g/mol, XLogP of 3.45, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-5-[(6R,8R)-6-hydroxy-2,6,8-trimethyl-7,8-dihydro-5H-naphthalen-1-yl]penta-2,4-dienoic acid is sourced from PubChem (CID 118719404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).