2-[(1S,5S)-5-methoxy-3-(2,5,5-trimethyl-1,3-dioxan-2-yl)cyclopent-2-en-1-yl]prop-2-enal

C16H24O4 — CID 11507424

IUPAC2-[(1S,5S)-5-methoxy-3-(2,5,5-trimethyl-1,3-dioxan-2-yl)cyclopent-2-en-1-yl]prop-2-enal
SMILESC=C(C=O)[C@@H]1C=C(C2(C)OCC(C)(C)CO2)C[C@@H]1OC
InChIInChI=1S/C16H24O4/c1-11(8-17)13-6-12(7-14(13)18-5)16(4)19-9-15(2,3)10-20-16/h6,8,13-14H,1,7,9-10H2,2-5H3/t13-,14-/m0/s1
InChIKeyKURVKXVPPRIQOZ-KBPBESRZSA-N
MW280.36 g/mol
LogP2.49
Rot. Bonds4

About 2-[(1S,5S)-5-methoxy-3-(2,5,5-trimethyl-1,3-dioxan-2-yl)cyclopent-2-en-1-yl]prop-2-enal

2-[(1S,5S)-5-methoxy-3-(2,5,5-trimethyl-1,3-dioxan-2-yl)cyclopent-2-en-1-yl]prop-2-enal (PubChem CID 11507424) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is 2-[(1S,5S)-5-methoxy-3-(2,5,5-trimethyl-1,3-dioxan-2-yl)cyclopent-2-en-1-yl]prop-2-enal.

Molecular Properties

Compound Name2-[(1S,5S)-5-methoxy-3-(2,5,5-trimethyl-1,3-dioxan-2-yl)cyclopent-2-en-1-yl]prop-2-enal
PubChem CID11507424
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name2-[(1S,5S)-5-methoxy-3-(2,5,5-trimethyl-1,3-dioxan-2-yl)cyclopent-2-en-1-yl]prop-2-enal
SMILESC=C(C=O)[C@@H]1C=C(C2(C)OCC(C)(C)CO2)C[C@@H]1OC
InChIInChI=1S/C16H24O4/c1-11(8-17)13-6-12(7-14(13)18-5)16(4)19-9-15(2,3)10-20-16/h6,8,13-14H,1,7,9-10H2,2-5H3/t13-,14-/m0/s1
InChIKeyKURVKXVPPRIQOZ-KBPBESRZSA-N
XLogP2.49
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5S)-5-methoxy-3-(2,5,5-trimethyl-1,3-dioxan-2-yl)cyclopent-2-en-1-yl]prop-2-enal?
The IUPAC name of 2-[(1S,5S)-5-methoxy-3-(2,5,5-trimethyl-1,3-dioxan-2-yl)cyclopent-2-en-1-yl]prop-2-enal (CID 11507424) is 2-[(1S,5S)-5-methoxy-3-(2,5,5-trimethyl-1,3-dioxan-2-yl)cyclopent-2-en-1-yl]prop-2-enal.
What is the SMILES notation for 2-[(1S,5S)-5-methoxy-3-(2,5,5-trimethyl-1,3-dioxan-2-yl)cyclopent-2-en-1-yl]prop-2-enal?
The canonical SMILES for 2-[(1S,5S)-5-methoxy-3-(2,5,5-trimethyl-1,3-dioxan-2-yl)cyclopent-2-en-1-yl]prop-2-enal is C=C(C=O)[C@@H]1C=C(C2(C)OCC(C)(C)CO2)C[C@@H]1OC.
What is the InChIKey of 2-[(1S,5S)-5-methoxy-3-(2,5,5-trimethyl-1,3-dioxan-2-yl)cyclopent-2-en-1-yl]prop-2-enal?
The InChIKey is KURVKXVPPRIQOZ-KBPBESRZSA-N. The full InChI is InChI=1S/C16H24O4/c1-11(8-17)13-6-12(7-14(13)18-5)16(4)19-9-15(2,3)10-20-16/h6,8,13-14H,1,7,9-10H2,2-5H3/t13-,14-/m0/s1.
What are the key properties of 2-[(1S,5S)-5-methoxy-3-(2,5,5-trimethyl-1,3-dioxan-2-yl)cyclopent-2-en-1-yl]prop-2-enal?
2-[(1S,5S)-5-methoxy-3-(2,5,5-trimethyl-1,3-dioxan-2-yl)cyclopent-2-en-1-yl]prop-2-enal has a molecular weight of 280.36 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5S)-5-methoxy-3-(2,5,5-trimethyl-1,3-dioxan-2-yl)cyclopent-2-en-1-yl]prop-2-enal is sourced from PubChem (CID 11507424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).