ethyl (6E,10E)-2-chloro-6,10-dimethyl-3-oxopentadeca-6,10-dien-14-ynoate

C19H27ClO3 — CID 122380460

IUPACethyl (6E,10E)-2-chloro-6,10-dimethyl-3-oxopentadeca-6,10-dien-14-ynoate
SMILESC#CCC/C=C(\C)CC/C=C(\C)CCC(=O)C(Cl)C(=O)OCC
InChIInChI=1S/C19H27ClO3/c1-5-7-8-10-15(3)11-9-12-16(4)13-14-17(21)18(20)19(22)23-6-2/h1,10,12,18H,6-9,11,13-14H2,2-4H3/b15-10+,16-12+
InChIKeyJIHHBWNKBIBGFO-NCZFFCEISA-N
MW338.88 g/mol
LogP4.59
Rot. Bonds11

About ethyl (6E,10E)-2-chloro-6,10-dimethyl-3-oxopentadeca-6,10-dien-14-ynoate

ethyl (6E,10E)-2-chloro-6,10-dimethyl-3-oxopentadeca-6,10-dien-14-ynoate (PubChem CID 122380460) has the molecular formula C19H27ClO3 and a molecular weight of 338.88 g/mol. Its IUPAC name is ethyl (6E,10E)-2-chloro-6,10-dimethyl-3-oxopentadeca-6,10-dien-14-ynoate.

Molecular Properties

Compound Nameethyl (6E,10E)-2-chloro-6,10-dimethyl-3-oxopentadeca-6,10-dien-14-ynoate
PubChem CID122380460
Molecular FormulaC19H27ClO3
Molecular Weight338.88 g/mol
Exact Mass338.16
IUPAC Nameethyl (6E,10E)-2-chloro-6,10-dimethyl-3-oxopentadeca-6,10-dien-14-ynoate
SMILESC#CCC/C=C(\C)CC/C=C(\C)CCC(=O)C(Cl)C(=O)OCC
InChIInChI=1S/C19H27ClO3/c1-5-7-8-10-15(3)11-9-12-16(4)13-14-17(21)18(20)19(22)23-6-2/h1,10,12,18H,6-9,11,13-14H2,2-4H3/b15-10+,16-12+
InChIKeyJIHHBWNKBIBGFO-NCZFFCEISA-N
XLogP4.59
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.88
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(5E,9E)-6,10-dimethyldodeca-5,9-dien-1-yne
CID 159745410
ethyl (6E,10E)-12-bromo-2,6,10-trimethyl-3-oxododeca-6,10-dienoate
CID 23584812
ethyl (4Z,8Z,12Z,16Z,20Z,24Z,28Z,32Z,36Z,40Z,44Z,48E,52E)-5,9,13,17,21,25,29,33,37,41,45,49,53,57-tetradecamethyloctapentaconta-4,8,12,16,20,24,28,32,36,40,44,48,52,56-tetradecaenoate
CID 11491628
(E)-3-methyloct-3-en-7-yn-1-ol
CID 11457729
ethyl 2-chloro-3-oxonon-8-enoate
CID 14175058
ethyl (6E)-2,6-dimethyl-3-oxoundeca-6,10-dienoate
CID 11448137
ethyl (2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoate
CID 5366011
ethyl 3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenoate
CID 57102795
(5Z)-1,1-diethoxy-6,10-dimethylundeca-5,9-dien-2-one
CID 13291922
ethyl (2E,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaenoate
CID 53482566
ethyl (6E,10E,14E,18E,22E,26E,30E,34E)-2-cyano-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-6,10,14,18,22,26,30,34,38-nonaenoate
CID 13020920
ethyl 2-(cyclopropanecarbonyl)-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenoate
CID 123932322

Frequently Asked Questions

What is the IUPAC name of ethyl (6E,10E)-2-chloro-6,10-dimethyl-3-oxopentadeca-6,10-dien-14-ynoate?
The IUPAC name of ethyl (6E,10E)-2-chloro-6,10-dimethyl-3-oxopentadeca-6,10-dien-14-ynoate (CID 122380460) is ethyl (6E,10E)-2-chloro-6,10-dimethyl-3-oxopentadeca-6,10-dien-14-ynoate.
What is the SMILES notation for ethyl (6E,10E)-2-chloro-6,10-dimethyl-3-oxopentadeca-6,10-dien-14-ynoate?
The canonical SMILES for ethyl (6E,10E)-2-chloro-6,10-dimethyl-3-oxopentadeca-6,10-dien-14-ynoate is C#CCC/C=C(\C)CC/C=C(\C)CCC(=O)C(Cl)C(=O)OCC.
What is the InChIKey of ethyl (6E,10E)-2-chloro-6,10-dimethyl-3-oxopentadeca-6,10-dien-14-ynoate?
The InChIKey is JIHHBWNKBIBGFO-NCZFFCEISA-N. The full InChI is InChI=1S/C19H27ClO3/c1-5-7-8-10-15(3)11-9-12-16(4)13-14-17(21)18(20)19(22)23-6-2/h1,10,12,18H,6-9,11,13-14H2,2-4H3/b15-10+,16-12+.
What are the key properties of ethyl (6E,10E)-2-chloro-6,10-dimethyl-3-oxopentadeca-6,10-dien-14-ynoate?
ethyl (6E,10E)-2-chloro-6,10-dimethyl-3-oxopentadeca-6,10-dien-14-ynoate has a molecular weight of 338.88 g/mol, XLogP of 4.59, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6E,10E)-2-chloro-6,10-dimethyl-3-oxopentadeca-6,10-dien-14-ynoate is sourced from PubChem (CID 122380460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).