methyl 3-[4-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]prop-2-enoate

C20H30O3 — CID 88844437

IUPACmethyl 3-[4-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]prop-2-enoate
SMILESCCC(C)(C)c1cc(C=CC(=O)OC)cc(C(C)(C)CC)c1O
InChIInChI=1S/C20H30O3/c1-8-19(3,4)15-12-14(10-11-17(21)23-7)13-16(18(15)22)20(5,6)9-2/h10-13,22H,8-9H2,1-7H3
InChIKeyHASXZGNAYVMKLN-UHFFFAOYSA-N
MW318.46 g/mol
LogP4.95
Rot. Bonds6

About methyl 3-[4-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]prop-2-enoate

methyl 3-[4-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]prop-2-enoate (PubChem CID 88844437) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is methyl 3-[4-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[4-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]prop-2-enoate
PubChem CID88844437
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Namemethyl 3-[4-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]prop-2-enoate
SMILESCCC(C)(C)c1cc(C=CC(=O)OC)cc(C(C)(C)CC)c1O
InChIInChI=1S/C20H30O3/c1-8-19(3,4)15-12-14(10-11-17(21)23-7)13-16(18(15)22)20(5,6)9-2/h10-13,22H,8-9H2,1-7H3
InChIKeyHASXZGNAYVMKLN-UHFFFAOYSA-N
XLogP4.95
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-[3,5-bis[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 11823692
methyl (E)-3-(4-ethoxy-3,5-dihydroxyphenyl)prop-2-enoate
CID 101449926
methyl (E)-3-[2-methyl-4-(2-methylbutan-2-yl)phenyl]prop-2-enoate
CID 143107011
ethyl 3-[3-tert-butyl-5-(2,3-dimethylbutan-2-yl)-4-hydroxyphenyl]prop-2-enoate
CID 88843385
methyl (E)-3-(3-amino-5-chloro-4-hydroxyphenyl)prop-2-enoate
CID 70539489
(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(2-methoxyethyl)prop-2-enamide
CID 24843641
(E)-6-(3,5-ditert-butyl-4-hydroxyphenyl)hex-5-ene-2,4-dione
CID 173345608
methyl 3-(3,4,5-trichlorophenyl)prop-2-enoate
CID 169478850
methyl (E)-3-[3,5-di(propan-2-yl)phenyl]prop-2-enoate
CID 58782830
methyl 3-(4-chloro-3,5-difluorophenyl)prop-2-enoate
CID 169478853
methyl 3-(3-fluoro-5-formyl-4-hydroxyphenyl)prop-2-enoate
CID 169479167
methyl (E)-3-(5-acetylthiophen-3-yl)prop-2-enoate
CID 155466575

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]prop-2-enoate?
The IUPAC name of methyl 3-[4-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]prop-2-enoate (CID 88844437) is methyl 3-[4-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]prop-2-enoate.
What is the SMILES notation for methyl 3-[4-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]prop-2-enoate?
The canonical SMILES for methyl 3-[4-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]prop-2-enoate is CCC(C)(C)c1cc(C=CC(=O)OC)cc(C(C)(C)CC)c1O.
What is the InChIKey of methyl 3-[4-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]prop-2-enoate?
The InChIKey is HASXZGNAYVMKLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O3/c1-8-19(3,4)15-12-14(10-11-17(21)23-7)13-16(18(15)22)20(5,6)9-2/h10-13,22H,8-9H2,1-7H3.
What are the key properties of methyl 3-[4-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]prop-2-enoate?
methyl 3-[4-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]prop-2-enoate has a molecular weight of 318.46 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]prop-2-enoate is sourced from PubChem (CID 88844437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).