methyl (2E,4E,9R)-9-[(2Z,4E)-5-chloropenta-2,4-dienoyl]oxydeca-2,4-dienoate

C16H21ClO4 — CID 134849160

IUPACmethyl (2E,4E,9R)-9-[(2Z,4E)-5-chloropenta-2,4-dienoyl]oxydeca-2,4-dienoate
SMILESCOC(=O)/C=C/C=C/CCC[C@@H](C)OC(=O)/C=C\C=C\Cl
InChIInChI=1S/C16H21ClO4/c1-14(21-16(19)12-8-9-13-17)10-6-4-3-5-7-11-15(18)20-2/h3,5,7-9,11-14H,4,6,10H2,1-2H3/b5-3+,11-7+,12-8-,13-9+/t14-/m1/s1
InChIKeyOHKWTBVMAFVRAS-HCIPOIAGSA-N
MW312.79 g/mol
LogP3.68
Rot. Bonds9

About methyl (2E,4E,9R)-9-[(2Z,4E)-5-chloropenta-2,4-dienoyl]oxydeca-2,4-dienoate

methyl (2E,4E,9R)-9-[(2Z,4E)-5-chloropenta-2,4-dienoyl]oxydeca-2,4-dienoate (PubChem CID 134849160) has the molecular formula C16H21ClO4 and a molecular weight of 312.79 g/mol. Its IUPAC name is methyl (2E,4E,9R)-9-[(2Z,4E)-5-chloropenta-2,4-dienoyl]oxydeca-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E,4E,9R)-9-[(2Z,4E)-5-chloropenta-2,4-dienoyl]oxydeca-2,4-dienoate
PubChem CID134849160
Molecular FormulaC16H21ClO4
Molecular Weight312.79 g/mol
Exact Mass312.11
IUPAC Namemethyl (2E,4E,9R)-9-[(2Z,4E)-5-chloropenta-2,4-dienoyl]oxydeca-2,4-dienoate
SMILESCOC(=O)/C=C/C=C/CCC[C@@H](C)OC(=O)/C=C\C=C\Cl
InChIInChI=1S/C16H21ClO4/c1-14(21-16(19)12-8-9-13-17)10-6-4-3-5-7-11-15(18)20-2/h3,5,7-9,11-14H,4,6,10H2,1-2H3/b5-3+,11-7+,12-8-,13-9+/t14-/m1/s1
InChIKeyOHKWTBVMAFVRAS-HCIPOIAGSA-N
XLogP3.68
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.79
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (2E,4E,9R)-9-[(2Z,4E)-5-chloropenta-2,4-dienoyl]oxydeca-2,4-dienoate with MolForge

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Launch Full Analysis

Related Compounds

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[(2R,5R,6E,8Z)-2-methyl-10-oxo-2,3,4,5-tetrahydrooxecin-5-yl] acetate
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(3E,5S,6Z,8S,9Z,14S)-8-methoxy-14-methyl-2-oxo-1-oxacyclotetradeca-3,6,9-trien-5-olate
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(14S)-14-methyl-1-oxacyclotetradeca-3,5,9-trien-2-one
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8,16-Dimethyl-1,9-dioxacyclohexadeca-3,11-diene-2,10-dione
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[(1R,4S)-4-chlorocyclohex-2-en-1-yl] acetate;cyclohexa-1,3-diene
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(3E,5E,10Z)-16-methyl-1-oxacyclohexadeca-3,5,10-trien-2-one
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(3Z,5E,10Z)-16-methyl-1-oxacyclohexadeca-3,5,10-trien-2-one
CID 165161768
[(5R,6E,13S,14E)-13-acetyloxy-2,10-dimethyl-8,16-dioxo-1,9-dioxacyclohexadeca-6,14-dien-5-yl] acetate
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Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E,9R)-9-[(2Z,4E)-5-chloropenta-2,4-dienoyl]oxydeca-2,4-dienoate?
The IUPAC name of methyl (2E,4E,9R)-9-[(2Z,4E)-5-chloropenta-2,4-dienoyl]oxydeca-2,4-dienoate (CID 134849160) is methyl (2E,4E,9R)-9-[(2Z,4E)-5-chloropenta-2,4-dienoyl]oxydeca-2,4-dienoate.
What is the SMILES notation for methyl (2E,4E,9R)-9-[(2Z,4E)-5-chloropenta-2,4-dienoyl]oxydeca-2,4-dienoate?
The canonical SMILES for methyl (2E,4E,9R)-9-[(2Z,4E)-5-chloropenta-2,4-dienoyl]oxydeca-2,4-dienoate is COC(=O)/C=C/C=C/CCC[C@@H](C)OC(=O)/C=C\C=C\Cl.
What is the InChIKey of methyl (2E,4E,9R)-9-[(2Z,4E)-5-chloropenta-2,4-dienoyl]oxydeca-2,4-dienoate?
The InChIKey is OHKWTBVMAFVRAS-HCIPOIAGSA-N. The full InChI is InChI=1S/C16H21ClO4/c1-14(21-16(19)12-8-9-13-17)10-6-4-3-5-7-11-15(18)20-2/h3,5,7-9,11-14H,4,6,10H2,1-2H3/b5-3+,11-7+,12-8-,13-9+/t14-/m1/s1.
What are the key properties of methyl (2E,4E,9R)-9-[(2Z,4E)-5-chloropenta-2,4-dienoyl]oxydeca-2,4-dienoate?
methyl (2E,4E,9R)-9-[(2Z,4E)-5-chloropenta-2,4-dienoyl]oxydeca-2,4-dienoate has a molecular weight of 312.79 g/mol, XLogP of 3.68, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E,9R)-9-[(2Z,4E)-5-chloropenta-2,4-dienoyl]oxydeca-2,4-dienoate is sourced from PubChem (CID 134849160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).