(E)-but-2-ene;[(2E,4E)-5-(4-methylphenyl)hepta-2,4,6-trien-2-yl] 2-methylidenebut-3-enoate

C23H28O2 — CID 143238992

IUPAC(E)-but-2-ene;[(2E,4E)-5-(4-methylphenyl)hepta-2,4,6-trien-2-yl] 2-methylidenebut-3-enoate
SMILESC/C=C/C.C=CC(=C)C(=O)O/C(C)=C/C=C(\C=C)c1ccc(C)cc1
InChIInChI=1S/C19H20O2.C4H8/c1-6-15(4)19(20)21-16(5)10-13-17(7-2)18-11-8-14(3)9-12-18;1-3-4-2/h6-13H,1-2,4H2,3,5H3;3-4H,1-2H3/b16-10+,17-13+;4-3+
InChIKeyRGGNMSVMNKISQT-UYOGSYSKSA-N
MW336.48 g/mol
LogP6.34
Rot. Bonds6

About (E)-but-2-ene;[(2E,4E)-5-(4-methylphenyl)hepta-2,4,6-trien-2-yl] 2-methylidenebut-3-enoate

(E)-but-2-ene;[(2E,4E)-5-(4-methylphenyl)hepta-2,4,6-trien-2-yl] 2-methylidenebut-3-enoate (PubChem CID 143238992) has the molecular formula C23H28O2 and a molecular weight of 336.48 g/mol. Its IUPAC name is (E)-but-2-ene;[(2E,4E)-5-(4-methylphenyl)hepta-2,4,6-trien-2-yl] 2-methylidenebut-3-enoate.

Molecular Properties

Compound Name(E)-but-2-ene;[(2E,4E)-5-(4-methylphenyl)hepta-2,4,6-trien-2-yl] 2-methylidenebut-3-enoate
PubChem CID143238992
Molecular FormulaC23H28O2
Molecular Weight336.48 g/mol
Exact Mass336.21
IUPAC Name(E)-but-2-ene;[(2E,4E)-5-(4-methylphenyl)hepta-2,4,6-trien-2-yl] 2-methylidenebut-3-enoate
SMILESC/C=C/C.C=CC(=C)C(=O)O/C(C)=C/C=C(\C=C)c1ccc(C)cc1
InChIInChI=1S/C19H20O2.C4H8/c1-6-15(4)19(20)21-16(5)10-13-17(7-2)18-11-8-14(3)9-12-18;1-3-4-2/h6-13H,1-2,4H2,3,5H3;3-4H,1-2H3/b16-10+,17-13+;4-3+
InChIKeyRGGNMSVMNKISQT-UYOGSYSKSA-N
XLogP6.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.48
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-methylbenzene
CID 142152757
[(2E)-5-methylhexa-2,4-dien-2-yl] 4-methylbenzoate
CID 135270665
[(3E,5E)-6-(4-methylbenzoyl)oxyocta-1,3,5,7-tetraen-3-yl] 4-methylbenzoate
CID 155031076
1-[(3E,5Z)-5-ethylhepta-1,3,5-trien-3-yl]-4-methylbenzene
CID 142211855
1-[(2E,4E)-5-(4-methylphenyl)hepta-2,4,6-trien-2-yl]azulene
CID 174116925
1-(1-ethenylsulfonylethenyl)-4-methylbenzene
CID 159516055
methane;2-methylbuta-1,3-diene;1,4-xylene
CID 145089492
prop-2-enoic acid;1,4-xylene
CID 67822281
(2E,4Z)-2,5-dimethyl-1-(4-methylphenyl)hepta-2,4,6-trien-1-one
CID 170245795
butane;1-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylbenzene;1-methyl-4-phenylbenzene
CID 143258113
[4-[(1E,3E)-1-ethenyl-4-(4-phosphanylphenyl)penta-1,3-dienyl]phenyl]phosphane
CID 138565562
4-[(2E,4E)-5-(4-methylphenyl)hepta-2,4,6-trien-2-yl]quinoline
CID 156519406

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-ene;[(2E,4E)-5-(4-methylphenyl)hepta-2,4,6-trien-2-yl] 2-methylidenebut-3-enoate?
The IUPAC name of (E)-but-2-ene;[(2E,4E)-5-(4-methylphenyl)hepta-2,4,6-trien-2-yl] 2-methylidenebut-3-enoate (CID 143238992) is (E)-but-2-ene;[(2E,4E)-5-(4-methylphenyl)hepta-2,4,6-trien-2-yl] 2-methylidenebut-3-enoate.
What is the SMILES notation for (E)-but-2-ene;[(2E,4E)-5-(4-methylphenyl)hepta-2,4,6-trien-2-yl] 2-methylidenebut-3-enoate?
The canonical SMILES for (E)-but-2-ene;[(2E,4E)-5-(4-methylphenyl)hepta-2,4,6-trien-2-yl] 2-methylidenebut-3-enoate is C/C=C/C.C=CC(=C)C(=O)O/C(C)=C/C=C(\C=C)c1ccc(C)cc1.
What is the InChIKey of (E)-but-2-ene;[(2E,4E)-5-(4-methylphenyl)hepta-2,4,6-trien-2-yl] 2-methylidenebut-3-enoate?
The InChIKey is RGGNMSVMNKISQT-UYOGSYSKSA-N. The full InChI is InChI=1S/C19H20O2.C4H8/c1-6-15(4)19(20)21-16(5)10-13-17(7-2)18-11-8-14(3)9-12-18;1-3-4-2/h6-13H,1-2,4H2,3,5H3;3-4H,1-2H3/b16-10+,17-13+;4-3+.
What are the key properties of (E)-but-2-ene;[(2E,4E)-5-(4-methylphenyl)hepta-2,4,6-trien-2-yl] 2-methylidenebut-3-enoate?
(E)-but-2-ene;[(2E,4E)-5-(4-methylphenyl)hepta-2,4,6-trien-2-yl] 2-methylidenebut-3-enoate has a molecular weight of 336.48 g/mol, XLogP of 6.34, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-ene;[(2E,4E)-5-(4-methylphenyl)hepta-2,4,6-trien-2-yl] 2-methylidenebut-3-enoate is sourced from PubChem (CID 143238992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).