[(1S)-1-(7-methoxy-2,2-dimethylchromen-6-yl)ethyl] (Z)-2-methylbut-2-enoate

C19H24O4 — CID 163186665

IUPAC[(1S)-1-(7-methoxy-2,2-dimethylchromen-6-yl)ethyl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@@H](C)c1cc2c(cc1OC)OC(C)(C)C=C2
InChIInChI=1S/C19H24O4/c1-7-12(2)18(20)22-13(3)15-10-14-8-9-19(4,5)23-16(14)11-17(15)21-6/h7-11,13H,1-6H3/b12-7-/t13-/m0/s1
InChIKeyLMQFQBUKMWFFNL-OTAKNEKHSA-N
MW316.40 g/mol
LogP4.45
Rot. Bonds4

About [(1S)-1-(7-methoxy-2,2-dimethylchromen-6-yl)ethyl] (Z)-2-methylbut-2-enoate

[(1S)-1-(7-methoxy-2,2-dimethylchromen-6-yl)ethyl] (Z)-2-methylbut-2-enoate (PubChem CID 163186665) has the molecular formula C19H24O4 and a molecular weight of 316.40 g/mol. Its IUPAC name is [(1S)-1-(7-methoxy-2,2-dimethylchromen-6-yl)ethyl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1S)-1-(7-methoxy-2,2-dimethylchromen-6-yl)ethyl] (Z)-2-methylbut-2-enoate
PubChem CID163186665
Molecular FormulaC19H24O4
Molecular Weight316.40 g/mol
Exact Mass316.17
IUPAC Name[(1S)-1-(7-methoxy-2,2-dimethylchromen-6-yl)ethyl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@@H](C)c1cc2c(cc1OC)OC(C)(C)C=C2
InChIInChI=1S/C19H24O4/c1-7-12(2)18(20)22-13(3)15-10-14-8-9-19(4,5)23-16(14)11-17(15)21-6/h7-11,13H,1-6H3/b12-7-/t13-/m0/s1
InChIKeyLMQFQBUKMWFFNL-OTAKNEKHSA-N
XLogP4.45
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-methoxy-6-(1-methoxyethyl)-2,2-dimethylchromene
CID 14427467
7-methoxy-6-[1-[1-(7-methoxy-2,2-dimethylchromen-6-yl)ethoxy]ethyl]-2,2-dimethylchromene
CID 14427469
(E)-N-[1-(7-methoxy-2,2-dimethylchromen-6-yl)ethyl]-3-phenylprop-2-enamide
CID 73333328
7-methoxy-2,2-dimethyl-6-propan-2-yloxychromene
CID 15390937
1-[(2S)-6,7-dimethoxy-2-methylchromen-2-yl]-2-methylpropan-1-one
CID 163074062
1-(5,7-dimethoxy-2,2-dimethylchromen-6-yl)ethanone
CID 66573258
(2S)-1-(2,2-dimethylchromen-6-yl)-2-(3-methoxy-4-methylphenyl)propan-1-one
CID 118199584
(E)-3-(3,4-dimethoxyphenyl)-1-(7-hydroxy-2,2-dimethylchromen-6-yl)prop-2-en-1-one
CID 15293188
(2,2-dimethylchromen-6-yl) 3,4-dimethoxybenzoate
CID 89257218
(E)-1-(3,4-dimethoxyphenyl)-3-(2,2-dimethylchromen-6-yl)prop-2-en-1-one
CID 118057441
1-(5-methoxy-2,2-dimethylchromen-6-yl)ethanone
CID 10879004
2-(2,2,7-trimethylchromen-6-yl)propan-1-amine
CID 117096976

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(7-methoxy-2,2-dimethylchromen-6-yl)ethyl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(1S)-1-(7-methoxy-2,2-dimethylchromen-6-yl)ethyl] (Z)-2-methylbut-2-enoate (CID 163186665) is [(1S)-1-(7-methoxy-2,2-dimethylchromen-6-yl)ethyl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(1S)-1-(7-methoxy-2,2-dimethylchromen-6-yl)ethyl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(1S)-1-(7-methoxy-2,2-dimethylchromen-6-yl)ethyl] (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)O[C@@H](C)c1cc2c(cc1OC)OC(C)(C)C=C2.
What is the InChIKey of [(1S)-1-(7-methoxy-2,2-dimethylchromen-6-yl)ethyl] (Z)-2-methylbut-2-enoate?
The InChIKey is LMQFQBUKMWFFNL-OTAKNEKHSA-N. The full InChI is InChI=1S/C19H24O4/c1-7-12(2)18(20)22-13(3)15-10-14-8-9-19(4,5)23-16(14)11-17(15)21-6/h7-11,13H,1-6H3/b12-7-/t13-/m0/s1.
What are the key properties of [(1S)-1-(7-methoxy-2,2-dimethylchromen-6-yl)ethyl] (Z)-2-methylbut-2-enoate?
[(1S)-1-(7-methoxy-2,2-dimethylchromen-6-yl)ethyl] (Z)-2-methylbut-2-enoate has a molecular weight of 316.40 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(7-methoxy-2,2-dimethylchromen-6-yl)ethyl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 163186665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).