(1R,2R,5S)-2-[(E,2S)-3,6-dioxohept-4-en-2-yl]-5-methylcyclopentane-1-carbaldehyde

C14H20O3 — CID 163032335

IUPAC(1R,2R,5S)-2-[(E,2S)-3,6-dioxohept-4-en-2-yl]-5-methylcyclopentane-1-carbaldehyde
SMILESCC(=O)/C=C/C(=O)[C@@H](C)[C@@H]1CC[C@H](C)[C@H]1C=O
InChIInChI=1S/C14H20O3/c1-9-4-6-12(13(9)8-15)11(3)14(17)7-5-10(2)16/h5,7-9,11-13H,4,6H2,1-3H3/b7-5+/t9-,11-,12-,13+/m0/s1
InChIKeyVZJISTMIBCMLKD-NKEVKCNBSA-N
MW236.31 g/mol
LogP2.20
Rot. Bonds5

About (1R,2R,5S)-2-[(E,2S)-3,6-dioxohept-4-en-2-yl]-5-methylcyclopentane-1-carbaldehyde

(1R,2R,5S)-2-[(E,2S)-3,6-dioxohept-4-en-2-yl]-5-methylcyclopentane-1-carbaldehyde (PubChem CID 163032335) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is (1R,2R,5S)-2-[(E,2S)-3,6-dioxohept-4-en-2-yl]-5-methylcyclopentane-1-carbaldehyde.

Molecular Properties

Compound Name(1R,2R,5S)-2-[(E,2S)-3,6-dioxohept-4-en-2-yl]-5-methylcyclopentane-1-carbaldehyde
PubChem CID163032335
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name(1R,2R,5S)-2-[(E,2S)-3,6-dioxohept-4-en-2-yl]-5-methylcyclopentane-1-carbaldehyde
SMILESCC(=O)/C=C/C(=O)[C@@H](C)[C@@H]1CC[C@H](C)[C@H]1C=O
InChIInChI=1S/C14H20O3/c1-9-4-6-12(13(9)8-15)11(3)14(17)7-5-10(2)16/h5,7-9,11-13H,4,6H2,1-3H3/b7-5+/t9-,11-,12-,13+/m0/s1
InChIKeyVZJISTMIBCMLKD-NKEVKCNBSA-N
XLogP2.20
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S)-2-[(E,2S)-3,6-dioxohept-4-en-2-yl]-5-methylcyclopentane-1-carbaldehyde?
The IUPAC name of (1R,2R,5S)-2-[(E,2S)-3,6-dioxohept-4-en-2-yl]-5-methylcyclopentane-1-carbaldehyde (CID 163032335) is (1R,2R,5S)-2-[(E,2S)-3,6-dioxohept-4-en-2-yl]-5-methylcyclopentane-1-carbaldehyde.
What is the SMILES notation for (1R,2R,5S)-2-[(E,2S)-3,6-dioxohept-4-en-2-yl]-5-methylcyclopentane-1-carbaldehyde?
The canonical SMILES for (1R,2R,5S)-2-[(E,2S)-3,6-dioxohept-4-en-2-yl]-5-methylcyclopentane-1-carbaldehyde is CC(=O)/C=C/C(=O)[C@@H](C)[C@@H]1CC[C@H](C)[C@H]1C=O.
What is the InChIKey of (1R,2R,5S)-2-[(E,2S)-3,6-dioxohept-4-en-2-yl]-5-methylcyclopentane-1-carbaldehyde?
The InChIKey is VZJISTMIBCMLKD-NKEVKCNBSA-N. The full InChI is InChI=1S/C14H20O3/c1-9-4-6-12(13(9)8-15)11(3)14(17)7-5-10(2)16/h5,7-9,11-13H,4,6H2,1-3H3/b7-5+/t9-,11-,12-,13+/m0/s1.
What are the key properties of (1R,2R,5S)-2-[(E,2S)-3,6-dioxohept-4-en-2-yl]-5-methylcyclopentane-1-carbaldehyde?
(1R,2R,5S)-2-[(E,2S)-3,6-dioxohept-4-en-2-yl]-5-methylcyclopentane-1-carbaldehyde has a molecular weight of 236.31 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S)-2-[(E,2S)-3,6-dioxohept-4-en-2-yl]-5-methylcyclopentane-1-carbaldehyde is sourced from PubChem (CID 163032335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).