[(2E,7E)-9-cyclopropyl-9-oxonona-2,7-dienyl] methyl carbonate

C14H20O4 — CID 11265242

IUPAC[(2E,7E)-9-cyclopropyl-9-oxonona-2,7-dienyl] methyl carbonate
SMILESCOC(=O)OC/C=C/CCC/C=C/C(=O)C1CC1
InChIInChI=1S/C14H20O4/c1-17-14(16)18-11-7-5-3-2-4-6-8-13(15)12-9-10-12/h5-8,12H,2-4,9-11H2,1H3/b7-5+,8-6+
InChIKeyIKMUNXRTCZGINZ-KQQUZDAGSA-N
MW252.31 g/mol
LogP3.03
Rot. Bonds8

About [(2E,7E)-9-cyclopropyl-9-oxonona-2,7-dienyl] methyl carbonate

[(2E,7E)-9-cyclopropyl-9-oxonona-2,7-dienyl] methyl carbonate (PubChem CID 11265242) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is [(2E,7E)-9-cyclopropyl-9-oxonona-2,7-dienyl] methyl carbonate.

Molecular Properties

Compound Name[(2E,7E)-9-cyclopropyl-9-oxonona-2,7-dienyl] methyl carbonate
PubChem CID11265242
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name[(2E,7E)-9-cyclopropyl-9-oxonona-2,7-dienyl] methyl carbonate
SMILESCOC(=O)OC/C=C/CCC/C=C/C(=O)C1CC1
InChIInChI=1S/C14H20O4/c1-17-14(16)18-11-7-5-3-2-4-6-8-13(15)12-9-10-12/h5-8,12H,2-4,9-11H2,1H3/b7-5+,8-6+
InChIKeyIKMUNXRTCZGINZ-KQQUZDAGSA-N
XLogP3.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2E,7E)-9-cyclopropyl-9-oxonona-2,7-dienyl] methyl carbonate with MolForge

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Related Compounds

methyl (E)-4-cyclopropyl-4-oxobut-2-enoate
CID 155525994
ethyl (E)-4-cyclopropyl-4-oxobut-2-enoate
CID 155555215
methyl [(2E,6E)-8-oxonona-2,6-dienyl] carbonate
CID 101254292
[(2E,6E)-8-cyclopropyl-8-oxoocta-2,6-dienyl] methyl carbonate
CID 101254294
(E)-methyl (8-methyl-4-oxonon-2-en-1-yl) carbonate
CID 134813854
(E)-methyl (4-oxonona-2,8-dien-1-yl) carbonate
CID 134813867
methyl [(2E,7Z)-9-oxodeca-2,7-dienyl] carbonate
CID 134897234
[(E)-1-cyclopropyl-4-oxobut-2-enyl] methyl carbonate
CID 164665370
tert-butyl [(Z,2S)-6-methyl-5-oxohept-3-en-2-yl] carbonate
CID 121432038
methoxymethyl 2-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclopropane-1-carboxylate
CID 141550686
[(E,2S)-6-acetyl-7-oxooct-3-en-2-yl] methyl carbonate
CID 10490338
methyl 5-[(E)-4-cyclopropyl-4-oxobut-2-enoxy]pent-2-ynoate
CID 11379353

Frequently Asked Questions

What is the IUPAC name of [(2E,7E)-9-cyclopropyl-9-oxonona-2,7-dienyl] methyl carbonate?
The IUPAC name of [(2E,7E)-9-cyclopropyl-9-oxonona-2,7-dienyl] methyl carbonate (CID 11265242) is [(2E,7E)-9-cyclopropyl-9-oxonona-2,7-dienyl] methyl carbonate.
What is the SMILES notation for [(2E,7E)-9-cyclopropyl-9-oxonona-2,7-dienyl] methyl carbonate?
The canonical SMILES for [(2E,7E)-9-cyclopropyl-9-oxonona-2,7-dienyl] methyl carbonate is COC(=O)OC/C=C/CCC/C=C/C(=O)C1CC1.
What is the InChIKey of [(2E,7E)-9-cyclopropyl-9-oxonona-2,7-dienyl] methyl carbonate?
The InChIKey is IKMUNXRTCZGINZ-KQQUZDAGSA-N. The full InChI is InChI=1S/C14H20O4/c1-17-14(16)18-11-7-5-3-2-4-6-8-13(15)12-9-10-12/h5-8,12H,2-4,9-11H2,1H3/b7-5+,8-6+.
What are the key properties of [(2E,7E)-9-cyclopropyl-9-oxonona-2,7-dienyl] methyl carbonate?
[(2E,7E)-9-cyclopropyl-9-oxonona-2,7-dienyl] methyl carbonate has a molecular weight of 252.31 g/mol, XLogP of 3.03, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,7E)-9-cyclopropyl-9-oxonona-2,7-dienyl] methyl carbonate is sourced from PubChem (CID 11265242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).