ethyl (E)-3-(4,4-dimethyl-1,2,3,7,8,9-hexahydrobenzo[7]annulen-6-yl)but-2-enoate

C19H28O2 — CID 15344135

IUPACethyl (E)-3-(4,4-dimethyl-1,2,3,7,8,9-hexahydrobenzo[7]annulen-6-yl)but-2-enoate
SMILESCCOC(=O)/C=C(\C)C1=CC2=C(CCC1)CCCC2(C)C
InChIInChI=1S/C19H28O2/c1-5-21-18(20)12-14(2)16-9-6-8-15-10-7-11-19(3,4)17(15)13-16/h12-13H,5-11H2,1-4H3/b14-12+
InChIKeyWRKZKTCLGCQAJJ-WYMLVPIESA-N
MW288.43 g/mol
LogP5.11
Rot. Bonds3

About ethyl (E)-3-(4,4-dimethyl-1,2,3,7,8,9-hexahydrobenzo[7]annulen-6-yl)but-2-enoate

ethyl (E)-3-(4,4-dimethyl-1,2,3,7,8,9-hexahydrobenzo[7]annulen-6-yl)but-2-enoate (PubChem CID 15344135) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is ethyl (E)-3-(4,4-dimethyl-1,2,3,7,8,9-hexahydrobenzo[7]annulen-6-yl)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(4,4-dimethyl-1,2,3,7,8,9-hexahydrobenzo[7]annulen-6-yl)but-2-enoate
PubChem CID15344135
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Nameethyl (E)-3-(4,4-dimethyl-1,2,3,7,8,9-hexahydrobenzo[7]annulen-6-yl)but-2-enoate
SMILESCCOC(=O)/C=C(\C)C1=CC2=C(CCC1)CCCC2(C)C
InChIInChI=1S/C19H28O2/c1-5-21-18(20)12-14(2)16-9-6-8-15-10-7-11-19(3,4)17(15)13-16/h12-13H,5-11H2,1-4H3/b14-12+
InChIKeyWRKZKTCLGCQAJJ-WYMLVPIESA-N
XLogP5.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.43
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethyl (E)-3-(4,4-dimethyl-1,2,3,7,8,9-hexahydrobenzo[7]annulen-6-yl)but-2-enoate with MolForge

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Related Compounds

ethyl (2E,4E,6Z)-7-(4a,8-dimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-yl)-3-methylocta-2,4,6-trienoate
CID 10593278
[(E)-3-(4,4-dimethyl-1,2,3,7,8,9-hexahydrobenzo[7]annulen-6-yl)but-2-enyl]-triphenylphosphanium bromide
CID 10008224
ethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,3,3-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 10853756
ethyl (2E,4E)-3-methyl-5-[(1S,2R)-2-methyl-2-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]cyclopropyl]penta-2,4-dienoate
CID 100953456
ethyl (E)-3-[4-[4-[4-[(E)-4-ethoxy-4-oxobut-2-en-2-yl]phenoxy]phenoxy]phenyl]but-2-enoate
CID 25156960
ethyl (Z)-3-pyridin-4-ylbut-2-enoate
CID 69315754
ethyl (E)-3-[4-[4-[(E)-4-ethoxy-4-oxobut-2-en-2-yl]phenoxy]phenyl]but-2-enoate
CID 25156959
ethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)(914C)nona-2,4,6,8-tetraenoate
CID 10568449
ethyl 3-(1,3-thiazol-2-yl)but-2-enoate
CID 171145623
ethyl (2E,4E,6E,8E)-4,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 13491739
ethyl (2E,4E)-3-methyl-5-[2-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]furan-3-yl]penta-2,4-dienoate
CID 15521341
ethyl 2-cyclobutylideneacetate
CID 15724666

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(4,4-dimethyl-1,2,3,7,8,9-hexahydrobenzo[7]annulen-6-yl)but-2-enoate?
The IUPAC name of ethyl (E)-3-(4,4-dimethyl-1,2,3,7,8,9-hexahydrobenzo[7]annulen-6-yl)but-2-enoate (CID 15344135) is ethyl (E)-3-(4,4-dimethyl-1,2,3,7,8,9-hexahydrobenzo[7]annulen-6-yl)but-2-enoate.
What is the SMILES notation for ethyl (E)-3-(4,4-dimethyl-1,2,3,7,8,9-hexahydrobenzo[7]annulen-6-yl)but-2-enoate?
The canonical SMILES for ethyl (E)-3-(4,4-dimethyl-1,2,3,7,8,9-hexahydrobenzo[7]annulen-6-yl)but-2-enoate is CCOC(=O)/C=C(\C)C1=CC2=C(CCC1)CCCC2(C)C.
What is the InChIKey of ethyl (E)-3-(4,4-dimethyl-1,2,3,7,8,9-hexahydrobenzo[7]annulen-6-yl)but-2-enoate?
The InChIKey is WRKZKTCLGCQAJJ-WYMLVPIESA-N. The full InChI is InChI=1S/C19H28O2/c1-5-21-18(20)12-14(2)16-9-6-8-15-10-7-11-19(3,4)17(15)13-16/h12-13H,5-11H2,1-4H3/b14-12+.
What are the key properties of ethyl (E)-3-(4,4-dimethyl-1,2,3,7,8,9-hexahydrobenzo[7]annulen-6-yl)but-2-enoate?
ethyl (E)-3-(4,4-dimethyl-1,2,3,7,8,9-hexahydrobenzo[7]annulen-6-yl)but-2-enoate has a molecular weight of 288.43 g/mol, XLogP of 5.11, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(4,4-dimethyl-1,2,3,7,8,9-hexahydrobenzo[7]annulen-6-yl)but-2-enoate is sourced from PubChem (CID 15344135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).