5-(1,2,4a,5,8a-pentamethyl-3,4,7,8-tetrahydro-2H-naphthalen-1-yl)-3-formylpent-2-enoic acid

C21H32O3 — CID 163065446

IUPAC5-(1,2,4a,5,8a-pentamethyl-3,4,7,8-tetrahydro-2H-naphthalen-1-yl)-3-formylpent-2-enoic acid
SMILESCC1=CCCC2(C)C1(C)CCC(C)C2(C)CCC(C=O)=CC(=O)O
InChIInChI=1S/C21H32O3/c1-15-7-6-10-21(5)19(15,3)11-8-16(2)20(21,4)12-9-17(14-22)13-18(23)24/h7,13-14,16H,6,8-12H2,1-5H3,(H,23,24)
InChIKeyYQWXDWNJLWYNIH-UHFFFAOYSA-N
MW332.48 g/mol
LogP5.17
Rot. Bonds5

About 5-(1,2,4a,5,8a-pentamethyl-3,4,7,8-tetrahydro-2H-naphthalen-1-yl)-3-formylpent-2-enoic acid

5-(1,2,4a,5,8a-pentamethyl-3,4,7,8-tetrahydro-2H-naphthalen-1-yl)-3-formylpent-2-enoic acid (PubChem CID 163065446) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is 5-(1,2,4a,5,8a-pentamethyl-3,4,7,8-tetrahydro-2H-naphthalen-1-yl)-3-formylpent-2-enoic acid.

Molecular Properties

Compound Name5-(1,2,4a,5,8a-pentamethyl-3,4,7,8-tetrahydro-2H-naphthalen-1-yl)-3-formylpent-2-enoic acid
PubChem CID163065446
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Name5-(1,2,4a,5,8a-pentamethyl-3,4,7,8-tetrahydro-2H-naphthalen-1-yl)-3-formylpent-2-enoic acid
SMILESCC1=CCCC2(C)C1(C)CCC(C)C2(C)CCC(C=O)=CC(=O)O
InChIInChI=1S/C21H32O3/c1-15-7-6-10-21(5)19(15,3)11-8-16(2)20(21,4)12-9-17(14-22)13-18(23)24/h7,13-14,16H,6,8-12H2,1-5H3,(H,23,24)
InChIKeyYQWXDWNJLWYNIH-UHFFFAOYSA-N
XLogP5.17
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.48
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1,2,4a,5,8a-pentamethyl-3,4,7,8-tetrahydro-2H-naphthalen-1-yl)-3-formylpent-2-enoic acid?
The IUPAC name of 5-(1,2,4a,5,8a-pentamethyl-3,4,7,8-tetrahydro-2H-naphthalen-1-yl)-3-formylpent-2-enoic acid (CID 163065446) is 5-(1,2,4a,5,8a-pentamethyl-3,4,7,8-tetrahydro-2H-naphthalen-1-yl)-3-formylpent-2-enoic acid.
What is the SMILES notation for 5-(1,2,4a,5,8a-pentamethyl-3,4,7,8-tetrahydro-2H-naphthalen-1-yl)-3-formylpent-2-enoic acid?
The canonical SMILES for 5-(1,2,4a,5,8a-pentamethyl-3,4,7,8-tetrahydro-2H-naphthalen-1-yl)-3-formylpent-2-enoic acid is CC1=CCCC2(C)C1(C)CCC(C)C2(C)CCC(C=O)=CC(=O)O.
What is the InChIKey of 5-(1,2,4a,5,8a-pentamethyl-3,4,7,8-tetrahydro-2H-naphthalen-1-yl)-3-formylpent-2-enoic acid?
The InChIKey is YQWXDWNJLWYNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O3/c1-15-7-6-10-21(5)19(15,3)11-8-16(2)20(21,4)12-9-17(14-22)13-18(23)24/h7,13-14,16H,6,8-12H2,1-5H3,(H,23,24).
What are the key properties of 5-(1,2,4a,5,8a-pentamethyl-3,4,7,8-tetrahydro-2H-naphthalen-1-yl)-3-formylpent-2-enoic acid?
5-(1,2,4a,5,8a-pentamethyl-3,4,7,8-tetrahydro-2H-naphthalen-1-yl)-3-formylpent-2-enoic acid has a molecular weight of 332.48 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,2,4a,5,8a-pentamethyl-3,4,7,8-tetrahydro-2H-naphthalen-1-yl)-3-formylpent-2-enoic acid is sourced from PubChem (CID 163065446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).