(1S,6S)-6-[2-(4-butoxybutyl)-4-hydroxy-3-methylcyclopentyl]-6-formyl-2-propan-2-ylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid

C26H42O5 — CID 59990015

IUPAC(1S,6S)-6-[2-(4-butoxybutyl)-4-hydroxy-3-methylcyclopentyl]-6-formyl-2-propan-2-ylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid
SMILESCCCCOCCCCC1C(C)C(O)CC1[C@@]1(C=O)CC2C=C(C(C)C)[C@@]1(C(=O)O)C2
InChIInChI=1S/C26H42O5/c1-5-6-10-31-11-8-7-9-20-18(4)23(28)13-22(20)25(16-27)14-19-12-21(17(2)3)26(25,15-19)24(29)30/h12,16-20,22-23,28H,5-11,13-15H2,1-4H3,(H,29,30)/t18?,19?,20?,22?,23?,25-,26+/m0/s1
InChIKeySYTIIISGARBOPY-MZUVOEBPSA-N
MW434.62 g/mol
LogP4.87
Rot. Bonds12

About (1S,6S)-6-[2-(4-butoxybutyl)-4-hydroxy-3-methylcyclopentyl]-6-formyl-2-propan-2-ylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid

(1S,6S)-6-[2-(4-butoxybutyl)-4-hydroxy-3-methylcyclopentyl]-6-formyl-2-propan-2-ylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid (PubChem CID 59990015) has the molecular formula C26H42O5 and a molecular weight of 434.62 g/mol. Its IUPAC name is (1S,6S)-6-[2-(4-butoxybutyl)-4-hydroxy-3-methylcyclopentyl]-6-formyl-2-propan-2-ylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6S)-6-[2-(4-butoxybutyl)-4-hydroxy-3-methylcyclopentyl]-6-formyl-2-propan-2-ylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid
PubChem CID59990015
Molecular FormulaC26H42O5
Molecular Weight434.62 g/mol
Exact Mass434.30
IUPAC Name(1S,6S)-6-[2-(4-butoxybutyl)-4-hydroxy-3-methylcyclopentyl]-6-formyl-2-propan-2-ylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid
SMILESCCCCOCCCCC1C(C)C(O)CC1[C@@]1(C=O)CC2C=C(C(C)C)[C@@]1(C(=O)O)C2
InChIInChI=1S/C26H42O5/c1-5-6-10-31-11-8-7-9-20-18(4)23(28)13-22(20)25(16-27)14-19-12-21(17(2)3)26(25,15-19)24(29)30/h12,16-20,22-23,28H,5-11,13-15H2,1-4H3,(H,29,30)/t18?,19?,20?,22?,23?,25-,26+/m0/s1
InChIKeySYTIIISGARBOPY-MZUVOEBPSA-N
XLogP4.87
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.62
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 (1S,6S)-6-[2-(4-butoxybutyl)-4-hydroxy-3-methylcyclopentyl]-6-formyl-2-propan-2-ylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid?
The IUPAC name of (1S,6S)-6-[2-(4-butoxybutyl)-4-hydroxy-3-methylcyclopentyl]-6-formyl-2-propan-2-ylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid (CID 59990015) is (1S,6S)-6-[2-(4-butoxybutyl)-4-hydroxy-3-methylcyclopentyl]-6-formyl-2-propan-2-ylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6S)-6-[2-(4-butoxybutyl)-4-hydroxy-3-methylcyclopentyl]-6-formyl-2-propan-2-ylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid?
The canonical SMILES for (1S,6S)-6-[2-(4-butoxybutyl)-4-hydroxy-3-methylcyclopentyl]-6-formyl-2-propan-2-ylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid is CCCCOCCCCC1C(C)C(O)CC1[C@@]1(C=O)CC2C=C(C(C)C)[C@@]1(C(=O)O)C2.
What is the InChIKey of (1S,6S)-6-[2-(4-butoxybutyl)-4-hydroxy-3-methylcyclopentyl]-6-formyl-2-propan-2-ylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid?
The InChIKey is SYTIIISGARBOPY-MZUVOEBPSA-N. The full InChI is InChI=1S/C26H42O5/c1-5-6-10-31-11-8-7-9-20-18(4)23(28)13-22(20)25(16-27)14-19-12-21(17(2)3)26(25,15-19)24(29)30/h12,16-20,22-23,28H,5-11,13-15H2,1-4H3,(H,29,30)/t18?,19?,20?,22?,23?,25-,26+/m0/s1.
What are the key properties of (1S,6S)-6-[2-(4-butoxybutyl)-4-hydroxy-3-methylcyclopentyl]-6-formyl-2-propan-2-ylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid?
(1S,6S)-6-[2-(4-butoxybutyl)-4-hydroxy-3-methylcyclopentyl]-6-formyl-2-propan-2-ylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid has a molecular weight of 434.62 g/mol, XLogP of 4.87, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-6-[2-(4-butoxybutyl)-4-hydroxy-3-methylcyclopentyl]-6-formyl-2-propan-2-ylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid is sourced from PubChem (CID 59990015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).