methyl (E)-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)prop-2-enoate

C15H18O3 — CID 44584092

IUPACmethyl (E)-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc2c(c1)CCC(C)(C)O2
InChIInChI=1S/C15H18O3/c1-15(2)9-8-12-10-11(4-6-13(12)18-15)5-7-14(16)17-3/h4-7,10H,8-9H2,1-3H3/b7-5+
InChIKeyLJVHTBSSXIJSNU-FNORWQNLSA-N
MW246.31 g/mol
LogP2.98
Rot. Bonds2

About methyl (E)-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)prop-2-enoate

methyl (E)-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)prop-2-enoate (PubChem CID 44584092) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is methyl (E)-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)prop-2-enoate
PubChem CID44584092
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Namemethyl (E)-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc2c(c1)CCC(C)(C)O2
InChIInChI=1S/C15H18O3/c1-15(2)9-8-12-10-11(4-6-13(12)18-15)5-7-14(16)17-3/h4-7,10H,8-9H2,1-3H3/b7-5+
InChIKeyLJVHTBSSXIJSNU-FNORWQNLSA-N
XLogP2.98
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-1-(3-methoxy-4-methylphenyl)prop-2-en-1-one
CID 118199631
1-(2,4-dihydroxyphenyl)-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)prop-2-en-1-one
CID 74830747
methyl (Z)-3-(5,6,7,8-tetrahydronaphthalen-2-yl)prop-2-enoate
CID 92532886
methyl (E)-3-[7-[(E)-3-methoxy-3-oxoprop-1-enyl]-9H-fluoren-2-yl]prop-2-enoate
CID 19261502
(E)-3-(2-methoxycarbonyl-2-methyl-3H-1-benzofuran-5-yl)prop-2-enoic acid
CID 20776880
methyl 3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-enoate
CID 123594241
methyl 3-(4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-6-yl)prop-2-enoate;hydrochloride
CID 66932409
methyl 3-(3-methyl-4-oxospiro[1,3-benzoxazine-2,4'-piperidine]-6-yl)prop-2-enoate
CID 66932522
fluoro (E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoate
CID 143200425
methyl (E)-3-[3,5-bis[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 11823692
(Z)-2-cyano-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-N-propylprop-2-enamide
CID 167915231
methyl 3-(4-amino-3-fluorophenyl)prop-2-enoate
CID 169478768

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)prop-2-enoate (CID 44584092) is methyl (E)-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)prop-2-enoate is COC(=O)/C=C/c1ccc2c(c1)CCC(C)(C)O2.
What is the InChIKey of methyl (E)-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)prop-2-enoate?
The InChIKey is LJVHTBSSXIJSNU-FNORWQNLSA-N. The full InChI is InChI=1S/C15H18O3/c1-15(2)9-8-12-10-11(4-6-13(12)18-15)5-7-14(16)17-3/h4-7,10H,8-9H2,1-3H3/b7-5+.
What are the key properties of methyl (E)-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)prop-2-enoate?
methyl (E)-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)prop-2-enoate has a molecular weight of 246.31 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)prop-2-enoate is sourced from PubChem (CID 44584092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).