ethyl (E)-3-[2-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethyl]phenyl]prop-2-enoate

C28H36O2 — CID 21185883

IUPACethyl (E)-3-[2-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethyl]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccccc1C(C)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIInChI=1S/C28H36O2/c1-8-30-26(29)14-13-21-11-9-10-12-22(21)20(3)23-18-25-24(17-19(23)2)27(4,5)15-16-28(25,6)7/h9-14,17-18,20H,8,15-16H2,1-7H3/b14-13+
InChIKeyDSYUWAKLPOFXAS-BUHFOSPRSA-N
MW404.59 g/mol
LogP7.07
Rot. Bonds5

About ethyl (E)-3-[2-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethyl]phenyl]prop-2-enoate

ethyl (E)-3-[2-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethyl]phenyl]prop-2-enoate (PubChem CID 21185883) has the molecular formula C28H36O2 and a molecular weight of 404.59 g/mol. Its IUPAC name is ethyl (E)-3-[2-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[2-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethyl]phenyl]prop-2-enoate
PubChem CID21185883
Molecular FormulaC28H36O2
Molecular Weight404.59 g/mol
Exact Mass404.27
IUPAC Nameethyl (E)-3-[2-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethyl]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccccc1C(C)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIInChI=1S/C28H36O2/c1-8-30-26(29)14-13-21-11-9-10-12-22(21)20(3)23-18-25-24(17-19(23)2)27(4,5)15-16-28(25,6)7/h9-14,17-18,20H,8,15-16H2,1-7H3/b14-13+
InChIKeyDSYUWAKLPOFXAS-BUHFOSPRSA-N
XLogP7.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.59
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[2-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethyl]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[2-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethyl]phenyl]prop-2-enoate (CID 21185883) is ethyl (E)-3-[2-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethyl]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[2-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethyl]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[2-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethyl]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccccc1C(C)c1cc2c(cc1C)C(C)(C)CCC2(C)C.
What is the InChIKey of ethyl (E)-3-[2-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethyl]phenyl]prop-2-enoate?
The InChIKey is DSYUWAKLPOFXAS-BUHFOSPRSA-N. The full InChI is InChI=1S/C28H36O2/c1-8-30-26(29)14-13-21-11-9-10-12-22(21)20(3)23-18-25-24(17-19(23)2)27(4,5)15-16-28(25,6)7/h9-14,17-18,20H,8,15-16H2,1-7H3/b14-13+.
What are the key properties of ethyl (E)-3-[2-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethyl]phenyl]prop-2-enoate?
ethyl (E)-3-[2-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethyl]phenyl]prop-2-enoate has a molecular weight of 404.59 g/mol, XLogP of 7.07, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[2-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethyl]phenyl]prop-2-enoate is sourced from PubChem (CID 21185883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).