2-[(1R,2R,3S,4S)-3-heptoxy-2-bicyclo[2.2.1]heptanyl]acetaldehyde

C16H28O2 — CID 88658175

IUPAC2-[(1R,2R,3S,4S)-3-heptoxy-2-bicyclo[2.2.1]heptanyl]acetaldehyde
SMILESCCCCCCCO[C@H]1[C@H]2CC[C@H](C2)[C@H]1CC=O
InChIInChI=1S/C16H28O2/c1-2-3-4-5-6-11-18-16-14-8-7-13(12-14)15(16)9-10-17/h10,13-16H,2-9,11-12H2,1H3/t13-,14+,15-,16+/m1/s1
InChIKeyNRAYWKJBNOQIMY-QXSJWSMHSA-N
MW252.40 g/mol
LogP3.98
Rot. Bonds9

About 2-[(1R,2R,3S,4S)-3-heptoxy-2-bicyclo[2.2.1]heptanyl]acetaldehyde

2-[(1R,2R,3S,4S)-3-heptoxy-2-bicyclo[2.2.1]heptanyl]acetaldehyde (PubChem CID 88658175) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is 2-[(1R,2R,3S,4S)-3-heptoxy-2-bicyclo[2.2.1]heptanyl]acetaldehyde.

Molecular Properties

Compound Name2-[(1R,2R,3S,4S)-3-heptoxy-2-bicyclo[2.2.1]heptanyl]acetaldehyde
PubChem CID88658175
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Name2-[(1R,2R,3S,4S)-3-heptoxy-2-bicyclo[2.2.1]heptanyl]acetaldehyde
SMILESCCCCCCCO[C@H]1[C@H]2CC[C@H](C2)[C@H]1CC=O
InChIInChI=1S/C16H28O2/c1-2-3-4-5-6-11-18-16-14-8-7-13(12-14)15(16)9-10-17/h10,13-16H,2-9,11-12H2,1H3/t13-,14+,15-,16+/m1/s1
InChIKeyNRAYWKJBNOQIMY-QXSJWSMHSA-N
XLogP3.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R,3S,4S)-3-heptoxy-2-bicyclo[2.2.1]heptanyl]acetaldehyde?
The IUPAC name of 2-[(1R,2R,3S,4S)-3-heptoxy-2-bicyclo[2.2.1]heptanyl]acetaldehyde (CID 88658175) is 2-[(1R,2R,3S,4S)-3-heptoxy-2-bicyclo[2.2.1]heptanyl]acetaldehyde.
What is the SMILES notation for 2-[(1R,2R,3S,4S)-3-heptoxy-2-bicyclo[2.2.1]heptanyl]acetaldehyde?
The canonical SMILES for 2-[(1R,2R,3S,4S)-3-heptoxy-2-bicyclo[2.2.1]heptanyl]acetaldehyde is CCCCCCCO[C@H]1[C@H]2CC[C@H](C2)[C@H]1CC=O.
What is the InChIKey of 2-[(1R,2R,3S,4S)-3-heptoxy-2-bicyclo[2.2.1]heptanyl]acetaldehyde?
The InChIKey is NRAYWKJBNOQIMY-QXSJWSMHSA-N. The full InChI is InChI=1S/C16H28O2/c1-2-3-4-5-6-11-18-16-14-8-7-13(12-14)15(16)9-10-17/h10,13-16H,2-9,11-12H2,1H3/t13-,14+,15-,16+/m1/s1.
What are the key properties of 2-[(1R,2R,3S,4S)-3-heptoxy-2-bicyclo[2.2.1]heptanyl]acetaldehyde?
2-[(1R,2R,3S,4S)-3-heptoxy-2-bicyclo[2.2.1]heptanyl]acetaldehyde has a molecular weight of 252.40 g/mol, XLogP of 3.98, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R,3S,4S)-3-heptoxy-2-bicyclo[2.2.1]heptanyl]acetaldehyde is sourced from PubChem (CID 88658175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).