10-(2-butyl-2-hexa-2,4-dienyl-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl)-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid

C31H48O5 — CID 71433679

IUPAC10-(2-butyl-2-hexa-2,4-dienyl-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl)-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid
SMILESCC=CC=CCC1(CCCC)CCC2(CCC(C)C(CC=C(C)C=CC(O)C(C)C=CC(=O)O)O2)O1
InChIInChI=1S/C31H48O5/c1-6-8-10-11-20-30(19-9-7-2)22-23-31(36-30)21-18-26(5)28(35-31)16-13-24(3)12-15-27(32)25(4)14-17-29(33)34/h6,8,10-15,17,25-28,32H,7,9,16,18-23H2,1-5H3,(H,33,34)
InChIKeyRJNISOMHQLGWDI-UHFFFAOYSA-N
MW500.72 g/mol
LogP7.29
Rot. Bonds13

About 10-(2-butyl-2-hexa-2,4-dienyl-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl)-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid

10-(2-butyl-2-hexa-2,4-dienyl-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl)-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid (PubChem CID 71433679) has the molecular formula C31H48O5 and a molecular weight of 500.72 g/mol. Its IUPAC name is 10-(2-butyl-2-hexa-2,4-dienyl-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl)-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid.

Molecular Properties

Compound Name10-(2-butyl-2-hexa-2,4-dienyl-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl)-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid
PubChem CID71433679
Molecular FormulaC31H48O5
Molecular Weight500.72 g/mol
Exact Mass500.35
IUPAC Name10-(2-butyl-2-hexa-2,4-dienyl-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl)-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid
SMILESCC=CC=CCC1(CCCC)CCC2(CCC(C)C(CC=C(C)C=CC(O)C(C)C=CC(=O)O)O2)O1
InChIInChI=1S/C31H48O5/c1-6-8-10-11-20-30(19-9-7-2)22-23-31(36-30)21-18-26(5)28(35-31)16-13-24(3)12-15-27(32)25(4)14-17-29(33)34/h6,8,10-15,17,25-28,32H,7,9,16,18-23H2,1-5H3,(H,33,34)
InChIKeyRJNISOMHQLGWDI-UHFFFAOYSA-N
XLogP7.29
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.72
LogP ≤ 57.29
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 10-(2-butyl-2-hexa-2,4-dienyl-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl)-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid?
The IUPAC name of 10-(2-butyl-2-hexa-2,4-dienyl-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl)-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid (CID 71433679) is 10-(2-butyl-2-hexa-2,4-dienyl-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl)-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid.
What is the SMILES notation for 10-(2-butyl-2-hexa-2,4-dienyl-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl)-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid?
The canonical SMILES for 10-(2-butyl-2-hexa-2,4-dienyl-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl)-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid is CC=CC=CCC1(CCCC)CCC2(CCC(C)C(CC=C(C)C=CC(O)C(C)C=CC(=O)O)O2)O1.
What is the InChIKey of 10-(2-butyl-2-hexa-2,4-dienyl-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl)-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid?
The InChIKey is RJNISOMHQLGWDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48O5/c1-6-8-10-11-20-30(19-9-7-2)22-23-31(36-30)21-18-26(5)28(35-31)16-13-24(3)12-15-27(32)25(4)14-17-29(33)34/h6,8,10-15,17,25-28,32H,7,9,16,18-23H2,1-5H3,(H,33,34).
What are the key properties of 10-(2-butyl-2-hexa-2,4-dienyl-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl)-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid?
10-(2-butyl-2-hexa-2,4-dienyl-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl)-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid has a molecular weight of 500.72 g/mol, XLogP of 7.29, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2-butyl-2-hexa-2,4-dienyl-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl)-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid is sourced from PubChem (CID 71433679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).