(1S)-4-(2-methylpropoxy)-2-oxo-1-prop-2-enylcyclohex-3-ene-1-carbaldehyde

C14H20O3 — CID 139249590

IUPAC(1S)-4-(2-methylpropoxy)-2-oxo-1-prop-2-enylcyclohex-3-ene-1-carbaldehyde
SMILESC=CC[C@]1(C=O)CCC(OCC(C)C)=CC1=O
InChIInChI=1S/C14H20O3/c1-4-6-14(10-15)7-5-12(8-13(14)16)17-9-11(2)3/h4,8,10-11H,1,5-7,9H2,2-3H3/t14-/m1/s1
InChIKeyWSGFSDUURNVVRC-CQSZACIVSA-N
MW236.31 g/mol
LogP2.67
Rot. Bonds6

About (1S)-4-(2-methylpropoxy)-2-oxo-1-prop-2-enylcyclohex-3-ene-1-carbaldehyde

(1S)-4-(2-methylpropoxy)-2-oxo-1-prop-2-enylcyclohex-3-ene-1-carbaldehyde (PubChem CID 139249590) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is (1S)-4-(2-methylpropoxy)-2-oxo-1-prop-2-enylcyclohex-3-ene-1-carbaldehyde.

Molecular Properties

Compound Name(1S)-4-(2-methylpropoxy)-2-oxo-1-prop-2-enylcyclohex-3-ene-1-carbaldehyde
PubChem CID139249590
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name(1S)-4-(2-methylpropoxy)-2-oxo-1-prop-2-enylcyclohex-3-ene-1-carbaldehyde
SMILESC=CC[C@]1(C=O)CCC(OCC(C)C)=CC1=O
InChIInChI=1S/C14H20O3/c1-4-6-14(10-15)7-5-12(8-13(14)16)17-9-11(2)3/h4,8,10-11H,1,5-7,9H2,2-3H3/t14-/m1/s1
InChIKeyWSGFSDUURNVVRC-CQSZACIVSA-N
XLogP2.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S)-4-(2-methylpropoxy)-2-oxo-1-prop-2-enylcyclohex-3-ene-1-carbaldehyde?
The IUPAC name of (1S)-4-(2-methylpropoxy)-2-oxo-1-prop-2-enylcyclohex-3-ene-1-carbaldehyde (CID 139249590) is (1S)-4-(2-methylpropoxy)-2-oxo-1-prop-2-enylcyclohex-3-ene-1-carbaldehyde.
What is the SMILES notation for (1S)-4-(2-methylpropoxy)-2-oxo-1-prop-2-enylcyclohex-3-ene-1-carbaldehyde?
The canonical SMILES for (1S)-4-(2-methylpropoxy)-2-oxo-1-prop-2-enylcyclohex-3-ene-1-carbaldehyde is C=CC[C@]1(C=O)CCC(OCC(C)C)=CC1=O.
What is the InChIKey of (1S)-4-(2-methylpropoxy)-2-oxo-1-prop-2-enylcyclohex-3-ene-1-carbaldehyde?
The InChIKey is WSGFSDUURNVVRC-CQSZACIVSA-N. The full InChI is InChI=1S/C14H20O3/c1-4-6-14(10-15)7-5-12(8-13(14)16)17-9-11(2)3/h4,8,10-11H,1,5-7,9H2,2-3H3/t14-/m1/s1.
What are the key properties of (1S)-4-(2-methylpropoxy)-2-oxo-1-prop-2-enylcyclohex-3-ene-1-carbaldehyde?
(1S)-4-(2-methylpropoxy)-2-oxo-1-prop-2-enylcyclohex-3-ene-1-carbaldehyde has a molecular weight of 236.31 g/mol, XLogP of 2.67, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-4-(2-methylpropoxy)-2-oxo-1-prop-2-enylcyclohex-3-ene-1-carbaldehyde is sourced from PubChem (CID 139249590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).