ethyl (2E)-2-(2,5-dioctylcyclohepta-2,4-dien-1-ylidene)acetate

C27H46O2 — CID 101407551

IUPACethyl (2E)-2-(2,5-dioctylcyclohepta-2,4-dien-1-ylidene)acetate
SMILESCCCCCCCCC1=CC=C(CCCCCCCC)/C(=C/C(=O)OCC)CC1
InChIInChI=1S/C27H46O2/c1-4-7-9-11-13-15-17-24-19-21-25(18-16-14-12-10-8-5-2)26(22-20-24)23-27(28)29-6-3/h19,21,23H,4-18,20,22H2,1-3H3/b26-23+
InChIKeySCYPZPJCBMWOTJ-WNAAXNPUSA-N
MW402.66 g/mol
LogP8.62
Rot. Bonds16

About ethyl (2E)-2-(2,5-dioctylcyclohepta-2,4-dien-1-ylidene)acetate

ethyl (2E)-2-(2,5-dioctylcyclohepta-2,4-dien-1-ylidene)acetate (PubChem CID 101407551) has the molecular formula C27H46O2 and a molecular weight of 402.66 g/mol. Its IUPAC name is ethyl (2E)-2-(2,5-dioctylcyclohepta-2,4-dien-1-ylidene)acetate.

Molecular Properties

Compound Nameethyl (2E)-2-(2,5-dioctylcyclohepta-2,4-dien-1-ylidene)acetate
PubChem CID101407551
Molecular FormulaC27H46O2
Molecular Weight402.66 g/mol
Exact Mass402.35
IUPAC Nameethyl (2E)-2-(2,5-dioctylcyclohepta-2,4-dien-1-ylidene)acetate
SMILESCCCCCCCCC1=CC=C(CCCCCCCC)/C(=C/C(=O)OCC)CC1
InChIInChI=1S/C27H46O2/c1-4-7-9-11-13-15-17-24-19-21-25(18-16-14-12-10-8-5-2)26(22-20-24)23-27(28)29-6-3/h19,21,23H,4-18,20,22H2,1-3H3/b26-23+
InChIKeySCYPZPJCBMWOTJ-WNAAXNPUSA-N
XLogP8.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.66
LogP ≤ 58.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2E)-2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)cyclopentylidene]acetate
CID 177463101
4-dodecylcyclohex-3-en-1-one
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ethyl (2Z)-2-(2,3-dihydroinden-1-ylidene)acetate
CID 23288817
ethyl (2E)-2-(6,7-dihydrocyclopenta[b]pyridin-5-ylidene)acetate
CID 146584592
ethyl 3-(4-hexylphenyl)prop-2-enoate
CID 72756118
ethyl (Z)-3-(4-hexylphenyl)prop-2-enoate
CID 11219172
ethyl (2Z)-3-octylcyclooct-2-ene-1-carboxylate
CID 134916587
ethyl 2-cyclobutylideneacetate
CID 15724666
ethyl (2E)-2-(4-bromo-2,3-dihydroinden-1-ylidene)acetate
CID 125464204
ethyl 3-decyltridec-2-enoate
CID 170650468
ethyl (2Z)-2-cyclopent-2-en-1-ylideneacetate
CID 100915325
ethyl (2E)-2-[(5R)-5-(butoxymethyl)oxolan-2-ylidene]acetate
CID 101170358

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-(2,5-dioctylcyclohepta-2,4-dien-1-ylidene)acetate?
The IUPAC name of ethyl (2E)-2-(2,5-dioctylcyclohepta-2,4-dien-1-ylidene)acetate (CID 101407551) is ethyl (2E)-2-(2,5-dioctylcyclohepta-2,4-dien-1-ylidene)acetate.
What is the SMILES notation for ethyl (2E)-2-(2,5-dioctylcyclohepta-2,4-dien-1-ylidene)acetate?
The canonical SMILES for ethyl (2E)-2-(2,5-dioctylcyclohepta-2,4-dien-1-ylidene)acetate is CCCCCCCCC1=CC=C(CCCCCCCC)/C(=C/C(=O)OCC)CC1.
What is the InChIKey of ethyl (2E)-2-(2,5-dioctylcyclohepta-2,4-dien-1-ylidene)acetate?
The InChIKey is SCYPZPJCBMWOTJ-WNAAXNPUSA-N. The full InChI is InChI=1S/C27H46O2/c1-4-7-9-11-13-15-17-24-19-21-25(18-16-14-12-10-8-5-2)26(22-20-24)23-27(28)29-6-3/h19,21,23H,4-18,20,22H2,1-3H3/b26-23+.
What are the key properties of ethyl (2E)-2-(2,5-dioctylcyclohepta-2,4-dien-1-ylidene)acetate?
ethyl (2E)-2-(2,5-dioctylcyclohepta-2,4-dien-1-ylidene)acetate has a molecular weight of 402.66 g/mol, XLogP of 8.62, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-(2,5-dioctylcyclohepta-2,4-dien-1-ylidene)acetate is sourced from PubChem (CID 101407551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).