(2S,3R,5S)-5-butylspiro[2.2]pentane-2-carbaldehyde

C10H16O — CID 131231505

IUPAC(2S,3R,5S)-5-butylspiro[2.2]pentane-2-carbaldehyde
SMILESCCCC[C@H]1C[C@@]12C[C@@H]2C=O
InChIInChI=1S/C10H16O/c1-2-3-4-8-5-10(8)6-9(10)7-11/h7-9H,2-6H2,1H3/t8-,9+,10+/m0/s1
InChIKeyAHGMMHGVWUUYLG-IVZWLZJFSA-N
MW152.24 g/mol
LogP2.40
Rot. Bonds4

About (2S,3R,5S)-5-butylspiro[2.2]pentane-2-carbaldehyde

(2S,3R,5S)-5-butylspiro[2.2]pentane-2-carbaldehyde (PubChem CID 131231505) has the molecular formula C10H16O and a molecular weight of 152.24 g/mol. Its IUPAC name is (2S,3R,5S)-5-butylspiro[2.2]pentane-2-carbaldehyde.

Molecular Properties

Compound Name(2S,3R,5S)-5-butylspiro[2.2]pentane-2-carbaldehyde
PubChem CID131231505
Molecular FormulaC10H16O
Molecular Weight152.24 g/mol
Exact Mass152.12
IUPAC Name(2S,3R,5S)-5-butylspiro[2.2]pentane-2-carbaldehyde
SMILESCCCC[C@H]1C[C@@]12C[C@@H]2C=O
InChIInChI=1S/C10H16O/c1-2-3-4-8-5-10(8)6-9(10)7-11/h7-9H,2-6H2,1H3/t8-,9+,10+/m0/s1
InChIKeyAHGMMHGVWUUYLG-IVZWLZJFSA-N
XLogP2.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.24
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,5S)-5-butylspiro[2.2]pentane-2-carbaldehyde?
The IUPAC name of (2S,3R,5S)-5-butylspiro[2.2]pentane-2-carbaldehyde (CID 131231505) is (2S,3R,5S)-5-butylspiro[2.2]pentane-2-carbaldehyde.
What is the SMILES notation for (2S,3R,5S)-5-butylspiro[2.2]pentane-2-carbaldehyde?
The canonical SMILES for (2S,3R,5S)-5-butylspiro[2.2]pentane-2-carbaldehyde is CCCC[C@H]1C[C@@]12C[C@@H]2C=O.
What is the InChIKey of (2S,3R,5S)-5-butylspiro[2.2]pentane-2-carbaldehyde?
The InChIKey is AHGMMHGVWUUYLG-IVZWLZJFSA-N. The full InChI is InChI=1S/C10H16O/c1-2-3-4-8-5-10(8)6-9(10)7-11/h7-9H,2-6H2,1H3/t8-,9+,10+/m0/s1.
What are the key properties of (2S,3R,5S)-5-butylspiro[2.2]pentane-2-carbaldehyde?
(2S,3R,5S)-5-butylspiro[2.2]pentane-2-carbaldehyde has a molecular weight of 152.24 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5S)-5-butylspiro[2.2]pentane-2-carbaldehyde is sourced from PubChem (CID 131231505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).