(2E,4E)-3-methyl-5-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-1,3-dioxolan-2-yl]penta-2,4-dienoic acid

C24H32O4 — CID 10362613

IUPAC(2E,4E)-3-methyl-5-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-1,3-dioxolan-2-yl]penta-2,4-dienoic acid
SMILESCC(/C=C/C1(c2cc3c(cc2C)C(C)(C)CCC3(C)C)OCCO1)=C\C(=O)O
InChIInChI=1S/C24H32O4/c1-16(13-21(25)26)7-8-24(27-11-12-28-24)18-15-20-19(14-17(18)2)22(3,4)9-10-23(20,5)6/h7-8,13-15H,9-12H2,1-6H3,(H,25,26)/b8-7+,16-13+
InChIKeyHAFGXEJYVGRDJJ-YWRSBGDESA-N
MW384.52 g/mol
LogP5.13
Rot. Bonds4

About (2E,4E)-3-methyl-5-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-1,3-dioxolan-2-yl]penta-2,4-dienoic acid

(2E,4E)-3-methyl-5-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-1,3-dioxolan-2-yl]penta-2,4-dienoic acid (PubChem CID 10362613) has the molecular formula C24H32O4 and a molecular weight of 384.52 g/mol. Its IUPAC name is (2E,4E)-3-methyl-5-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-1,3-dioxolan-2-yl]penta-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-3-methyl-5-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-1,3-dioxolan-2-yl]penta-2,4-dienoic acid
PubChem CID10362613
Molecular FormulaC24H32O4
Molecular Weight384.52 g/mol
Exact Mass384.23
IUPAC Name(2E,4E)-3-methyl-5-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-1,3-dioxolan-2-yl]penta-2,4-dienoic acid
SMILESCC(/C=C/C1(c2cc3c(cc2C)C(C)(C)CCC3(C)C)OCCO1)=C\C(=O)O
InChIInChI=1S/C24H32O4/c1-16(13-21(25)26)7-8-24(27-11-12-28-24)18-15-20-19(14-17(18)2)22(3,4)9-10-23(20,5)6/h7-8,13-15H,9-12H2,1-6H3,(H,25,26)/b8-7+,16-13+
InChIKeyHAFGXEJYVGRDJJ-YWRSBGDESA-N
XLogP5.13
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.52
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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,4E)-3-methyl-5-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-1,3-dioxolan-2-yl]penta-2,4-dienoic acid?
The IUPAC name of (2E,4E)-3-methyl-5-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-1,3-dioxolan-2-yl]penta-2,4-dienoic acid (CID 10362613) is (2E,4E)-3-methyl-5-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-1,3-dioxolan-2-yl]penta-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-3-methyl-5-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-1,3-dioxolan-2-yl]penta-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-3-methyl-5-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-1,3-dioxolan-2-yl]penta-2,4-dienoic acid is CC(/C=C/C1(c2cc3c(cc2C)C(C)(C)CCC3(C)C)OCCO1)=C\C(=O)O.
What is the InChIKey of (2E,4E)-3-methyl-5-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-1,3-dioxolan-2-yl]penta-2,4-dienoic acid?
The InChIKey is HAFGXEJYVGRDJJ-YWRSBGDESA-N. The full InChI is InChI=1S/C24H32O4/c1-16(13-21(25)26)7-8-24(27-11-12-28-24)18-15-20-19(14-17(18)2)22(3,4)9-10-23(20,5)6/h7-8,13-15H,9-12H2,1-6H3,(H,25,26)/b8-7+,16-13+.
What are the key properties of (2E,4E)-3-methyl-5-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-1,3-dioxolan-2-yl]penta-2,4-dienoic acid?
(2E,4E)-3-methyl-5-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-1,3-dioxolan-2-yl]penta-2,4-dienoic acid has a molecular weight of 384.52 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-3-methyl-5-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-1,3-dioxolan-2-yl]penta-2,4-dienoic acid is sourced from PubChem (CID 10362613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).