methyl (E)-3-[4-[2-adamantylidene(methoxy)methyl]-5-formyl-2-methylphenyl]prop-2-enoate

C24H28O4 — CID 159221128

IUPACmethyl (E)-3-[4-[2-adamantylidene(methoxy)methyl]-5-formyl-2-methylphenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cc(C=O)c(C(OC)=C2C3CC4CC(C3)CC2C4)cc1C
InChIInChI=1S/C24H28O4/c1-14-6-21(20(13-25)12-17(14)4-5-22(26)27-2)24(28-3)23-18-8-15-7-16(10-18)11-19(23)9-15/h4-6,12-13,15-16,18-19H,7-11H2,1-3H3/b5-4+,24-23-
InChIKeyIQLWRIPEZSOWIO-INLHLZPNSA-N
MW380.48 g/mol
LogP4.81
Rot. Bonds5

About methyl (E)-3-[4-[2-adamantylidene(methoxy)methyl]-5-formyl-2-methylphenyl]prop-2-enoate

methyl (E)-3-[4-[2-adamantylidene(methoxy)methyl]-5-formyl-2-methylphenyl]prop-2-enoate (PubChem CID 159221128) has the molecular formula C24H28O4 and a molecular weight of 380.48 g/mol. Its IUPAC name is methyl (E)-3-[4-[2-adamantylidene(methoxy)methyl]-5-formyl-2-methylphenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-[2-adamantylidene(methoxy)methyl]-5-formyl-2-methylphenyl]prop-2-enoate
PubChem CID159221128
Molecular FormulaC24H28O4
Molecular Weight380.48 g/mol
Exact Mass380.20
IUPAC Namemethyl (E)-3-[4-[2-adamantylidene(methoxy)methyl]-5-formyl-2-methylphenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cc(C=O)c(C(OC)=C2C3CC4CC(C3)CC2C4)cc1C
InChIInChI=1S/C24H28O4/c1-14-6-21(20(13-25)12-17(14)4-5-22(26)27-2)24(28-3)23-18-8-15-7-16(10-18)11-19(23)9-15/h4-6,12-13,15-16,18-19H,7-11H2,1-3H3/b5-4+,24-23-
InChIKeyIQLWRIPEZSOWIO-INLHLZPNSA-N
XLogP4.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-[2-adamantylidene(methoxy)methyl]-5-formyl-2-methylphenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-[2-adamantylidene(methoxy)methyl]-5-formyl-2-methylphenyl]prop-2-enoate (CID 159221128) is methyl (E)-3-[4-[2-adamantylidene(methoxy)methyl]-5-formyl-2-methylphenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-[2-adamantylidene(methoxy)methyl]-5-formyl-2-methylphenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-[2-adamantylidene(methoxy)methyl]-5-formyl-2-methylphenyl]prop-2-enoate is COC(=O)/C=C/c1cc(C=O)c(C(OC)=C2C3CC4CC(C3)CC2C4)cc1C.
What is the InChIKey of methyl (E)-3-[4-[2-adamantylidene(methoxy)methyl]-5-formyl-2-methylphenyl]prop-2-enoate?
The InChIKey is IQLWRIPEZSOWIO-INLHLZPNSA-N. The full InChI is InChI=1S/C24H28O4/c1-14-6-21(20(13-25)12-17(14)4-5-22(26)27-2)24(28-3)23-18-8-15-7-16(10-18)11-19(23)9-15/h4-6,12-13,15-16,18-19H,7-11H2,1-3H3/b5-4+,24-23-.
What are the key properties of methyl (E)-3-[4-[2-adamantylidene(methoxy)methyl]-5-formyl-2-methylphenyl]prop-2-enoate?
methyl (E)-3-[4-[2-adamantylidene(methoxy)methyl]-5-formyl-2-methylphenyl]prop-2-enoate has a molecular weight of 380.48 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-[2-adamantylidene(methoxy)methyl]-5-formyl-2-methylphenyl]prop-2-enoate is sourced from PubChem (CID 159221128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).