13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecanal

C18H30O3 — CID 10902491

IUPAC13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecanal
SMILESC[C@H]1C=C(CCCCCCCCCCCCC=O)C(=O)O1
InChIInChI=1S/C18H30O3/c1-16-15-17(18(20)21-16)13-11-9-7-5-3-2-4-6-8-10-12-14-19/h14-16H,2-13H2,1H3/t16-/m0/s1
InChIKeyCWCAGZXBGYHWNE-INIZCTEOSA-N
MW294.43 g/mol
LogP4.74
Rot. Bonds13

About 13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecanal

13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecanal (PubChem CID 10902491) has the molecular formula C18H30O3 and a molecular weight of 294.43 g/mol. Its IUPAC name is 13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecanal.

Molecular Properties

Compound Name13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecanal
PubChem CID10902491
Molecular FormulaC18H30O3
Molecular Weight294.43 g/mol
Exact Mass294.22
IUPAC Name13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecanal
SMILESC[C@H]1C=C(CCCCCCCCCCCCC=O)C(=O)O1
InChIInChI=1S/C18H30O3/c1-16-15-17(18(20)21-16)13-11-9-7-5-3-2-4-6-8-10-12-14-19/h14-16H,2-13H2,1H3/t16-/m0/s1
InChIKeyCWCAGZXBGYHWNE-INIZCTEOSA-N
XLogP4.74
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.43
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecanal?
The IUPAC name of 13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecanal (CID 10902491) is 13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecanal.
What is the SMILES notation for 13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecanal?
The canonical SMILES for 13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecanal is C[C@H]1C=C(CCCCCCCCCCCCC=O)C(=O)O1.
What is the InChIKey of 13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecanal?
The InChIKey is CWCAGZXBGYHWNE-INIZCTEOSA-N. The full InChI is InChI=1S/C18H30O3/c1-16-15-17(18(20)21-16)13-11-9-7-5-3-2-4-6-8-10-12-14-19/h14-16H,2-13H2,1H3/t16-/m0/s1.
What are the key properties of 13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecanal?
13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecanal has a molecular weight of 294.43 g/mol, XLogP of 4.74, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecanal is sourced from PubChem (CID 10902491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).