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

C27H44O5 — CID 59990045

IUPAC(1S,6S)-6-[2-(4-butoxybutyl)-4-methoxy-3-methylcyclopentyl]-6-formyl-2-propan-2-ylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid
SMILESCCCCOCCCCC1C(C)C(OC)CC1[C@@]1(C=O)CC2C=C(C(C)C)[C@@]1(C(=O)O)C2
InChIInChI=1S/C27H44O5/c1-6-7-11-32-12-9-8-10-21-19(4)24(31-5)14-23(21)26(17-28)15-20-13-22(18(2)3)27(26,16-20)25(29)30/h13,17-21,23-24H,6-12,14-16H2,1-5H3,(H,29,30)/t19?,20?,21?,23?,24?,26-,27+/m0/s1
InChIKeyMSKUQSYTECTJKF-HZNIJUQOSA-N
MW448.64 g/mol
LogP5.52
Rot. Bonds13

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

(1S,6S)-6-[2-(4-butoxybutyl)-4-methoxy-3-methylcyclopentyl]-6-formyl-2-propan-2-ylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid (PubChem CID 59990045) has the molecular formula C27H44O5 and a molecular weight of 448.64 g/mol. Its IUPAC name is (1S,6S)-6-[2-(4-butoxybutyl)-4-methoxy-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-methoxy-3-methylcyclopentyl]-6-formyl-2-propan-2-ylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid
PubChem CID59990045
Molecular FormulaC27H44O5
Molecular Weight448.64 g/mol
Exact Mass448.32
IUPAC Name(1S,6S)-6-[2-(4-butoxybutyl)-4-methoxy-3-methylcyclopentyl]-6-formyl-2-propan-2-ylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid
SMILESCCCCOCCCCC1C(C)C(OC)CC1[C@@]1(C=O)CC2C=C(C(C)C)[C@@]1(C(=O)O)C2
InChIInChI=1S/C27H44O5/c1-6-7-11-32-12-9-8-10-21-19(4)24(31-5)14-23(21)26(17-28)15-20-13-22(18(2)3)27(26,16-20)25(29)30/h13,17-21,23-24H,6-12,14-16H2,1-5H3,(H,29,30)/t19?,20?,21?,23?,24?,26-,27+/m0/s1
InChIKeyMSKUQSYTECTJKF-HZNIJUQOSA-N
XLogP5.52
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.64
LogP ≤ 55.52
H-Bond Donors ≤ 51
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-methoxy-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-methoxy-3-methylcyclopentyl]-6-formyl-2-propan-2-ylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid (CID 59990045) is (1S,6S)-6-[2-(4-butoxybutyl)-4-methoxy-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-methoxy-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-methoxy-3-methylcyclopentyl]-6-formyl-2-propan-2-ylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid is CCCCOCCCCC1C(C)C(OC)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-methoxy-3-methylcyclopentyl]-6-formyl-2-propan-2-ylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid?
The InChIKey is MSKUQSYTECTJKF-HZNIJUQOSA-N. The full InChI is InChI=1S/C27H44O5/c1-6-7-11-32-12-9-8-10-21-19(4)24(31-5)14-23(21)26(17-28)15-20-13-22(18(2)3)27(26,16-20)25(29)30/h13,17-21,23-24H,6-12,14-16H2,1-5H3,(H,29,30)/t19?,20?,21?,23?,24?,26-,27+/m0/s1.
What are the key properties of (1S,6S)-6-[2-(4-butoxybutyl)-4-methoxy-3-methylcyclopentyl]-6-formyl-2-propan-2-ylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid?
(1S,6S)-6-[2-(4-butoxybutyl)-4-methoxy-3-methylcyclopentyl]-6-formyl-2-propan-2-ylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid has a molecular weight of 448.64 g/mol, XLogP of 5.52, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-6-[2-(4-butoxybutyl)-4-methoxy-3-methylcyclopentyl]-6-formyl-2-propan-2-ylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid is sourced from PubChem (CID 59990045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).