4,4,6,6-tetramethyl-2-pentyl-3,5-dihydro-1H-pentalene-2-carboxylic acid

C18H30O2 — CID 22610211

IUPAC4,4,6,6-tetramethyl-2-pentyl-3,5-dihydro-1H-pentalene-2-carboxylic acid
SMILESCCCCCC1(C(=O)O)CC2=C(C1)C(C)(C)CC2(C)C
InChIInChI=1S/C18H30O2/c1-6-7-8-9-18(15(19)20)10-13-14(11-18)17(4,5)12-16(13,2)3/h6-12H2,1-5H3,(H,19,20)
InChIKeyBVFPQWJOIWFUMQ-UHFFFAOYSA-N
MW278.44 g/mol
LogP5.18
Rot. Bonds5

About 4,4,6,6-tetramethyl-2-pentyl-3,5-dihydro-1H-pentalene-2-carboxylic acid

4,4,6,6-tetramethyl-2-pentyl-3,5-dihydro-1H-pentalene-2-carboxylic acid (PubChem CID 22610211) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is 4,4,6,6-tetramethyl-2-pentyl-3,5-dihydro-1H-pentalene-2-carboxylic acid.

Molecular Properties

Compound Name4,4,6,6-tetramethyl-2-pentyl-3,5-dihydro-1H-pentalene-2-carboxylic acid
PubChem CID22610211
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Name4,4,6,6-tetramethyl-2-pentyl-3,5-dihydro-1H-pentalene-2-carboxylic acid
SMILESCCCCCC1(C(=O)O)CC2=C(C1)C(C)(C)CC2(C)C
InChIInChI=1S/C18H30O2/c1-6-7-8-9-18(15(19)20)10-13-14(11-18)17(4,5)12-16(13,2)3/h6-12H2,1-5H3,(H,19,20)
InChIKeyBVFPQWJOIWFUMQ-UHFFFAOYSA-N
XLogP5.18
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.44
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4,6,6-tetramethyl-2-pentyl-3,5-dihydro-1H-pentalene-2-carboxylic acid?
The IUPAC name of 4,4,6,6-tetramethyl-2-pentyl-3,5-dihydro-1H-pentalene-2-carboxylic acid (CID 22610211) is 4,4,6,6-tetramethyl-2-pentyl-3,5-dihydro-1H-pentalene-2-carboxylic acid.
What is the SMILES notation for 4,4,6,6-tetramethyl-2-pentyl-3,5-dihydro-1H-pentalene-2-carboxylic acid?
The canonical SMILES for 4,4,6,6-tetramethyl-2-pentyl-3,5-dihydro-1H-pentalene-2-carboxylic acid is CCCCCC1(C(=O)O)CC2=C(C1)C(C)(C)CC2(C)C.
What is the InChIKey of 4,4,6,6-tetramethyl-2-pentyl-3,5-dihydro-1H-pentalene-2-carboxylic acid?
The InChIKey is BVFPQWJOIWFUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O2/c1-6-7-8-9-18(15(19)20)10-13-14(11-18)17(4,5)12-16(13,2)3/h6-12H2,1-5H3,(H,19,20).
What are the key properties of 4,4,6,6-tetramethyl-2-pentyl-3,5-dihydro-1H-pentalene-2-carboxylic acid?
4,4,6,6-tetramethyl-2-pentyl-3,5-dihydro-1H-pentalene-2-carboxylic acid has a molecular weight of 278.44 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,6,6-tetramethyl-2-pentyl-3,5-dihydro-1H-pentalene-2-carboxylic acid is sourced from PubChem (CID 22610211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).