(10-methoxycarbonyloxy-2-methyl-1,2,3,4-tetrahydroanthracen-9-yl) 2-methylprop-2-enoate

C21H22O5 — CID 163406422

IUPAC(10-methoxycarbonyloxy-2-methyl-1,2,3,4-tetrahydroanthracen-9-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1c2c(c(OC(=O)OC)c3ccccc13)CCC(C)C2
InChIInChI=1S/C21H22O5/c1-12(2)20(22)25-19-15-8-6-5-7-14(15)18(26-21(23)24-4)16-10-9-13(3)11-17(16)19/h5-8,13H,1,9-11H2,2-4H3
InChIKeyXDPDOAXROOHIBN-UHFFFAOYSA-N
MW354.40 g/mol
LogP4.59
Rot. Bonds3

About (10-methoxycarbonyloxy-2-methyl-1,2,3,4-tetrahydroanthracen-9-yl) 2-methylprop-2-enoate

(10-methoxycarbonyloxy-2-methyl-1,2,3,4-tetrahydroanthracen-9-yl) 2-methylprop-2-enoate (PubChem CID 163406422) has the molecular formula C21H22O5 and a molecular weight of 354.40 g/mol. Its IUPAC name is (10-methoxycarbonyloxy-2-methyl-1,2,3,4-tetrahydroanthracen-9-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(10-methoxycarbonyloxy-2-methyl-1,2,3,4-tetrahydroanthracen-9-yl) 2-methylprop-2-enoate
PubChem CID163406422
Molecular FormulaC21H22O5
Molecular Weight354.40 g/mol
Exact Mass354.15
IUPAC Name(10-methoxycarbonyloxy-2-methyl-1,2,3,4-tetrahydroanthracen-9-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1c2c(c(OC(=O)OC)c3ccccc13)CCC(C)C2
InChIInChI=1S/C21H22O5/c1-12(2)20(22)25-19-15-8-6-5-7-14(15)18(26-21(23)24-4)16-10-9-13(3)11-17(16)19/h5-8,13H,1,9-11H2,2-4H3
InChIKeyXDPDOAXROOHIBN-UHFFFAOYSA-N
XLogP4.59
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(10-hydroxy-2,6-dimethyl-1,2,3,4-tetrahydroanthracen-9-yl) 2-methylprop-2-enoate
CID 163407044
(10-methoxy-2-methyl-1,2,3,4-tetrahydroanthracen-9-yl) prop-2-enoate
CID 163406859
[10-(2-ethylhexanoyloxy)-3-methyl-1,2,3,4-tetrahydroanthracen-9-yl] 2-ethylhexanoate
CID 153323301
(10-methoxycarbonyloxy-6-methyl-1,4-dihydroanthracen-9-yl) 2-methylprop-2-enoate
CID 163407182
(10-acetyloxy-1,4-dihydroanthracen-9-yl) 2-methylprop-2-enoate
CID 163406656
[2-(4-methylpent-3-enyl)-10-phenoxy-1,2,3,4-tetrahydroanthracen-9-yl] 2-methylprop-2-enoate
CID 163406606
(2-chloro-10-hydroxy-1,4-dihydroanthracen-9-yl) 2-methylprop-2-enoate
CID 163407031
(2,6-dimethyl-10-phenoxy-1,2,3,4-tetrahydroanthracen-9-yl) prop-2-enoate
CID 163406270
(10-methoxycarbonyloxy-2-methyl-1,4-dihydroanthracen-9-yl) prop-2-enoate
CID 163406401
propan-2-yl 2-acetamido-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2862694
methyl (6R)-6-methyl-2-[[(2S)-2-phenoxybutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1371398
2-benzamido-N,N-bis(2-methoxyethyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4608583

Frequently Asked Questions

What is the IUPAC name of (10-methoxycarbonyloxy-2-methyl-1,2,3,4-tetrahydroanthracen-9-yl) 2-methylprop-2-enoate?
The IUPAC name of (10-methoxycarbonyloxy-2-methyl-1,2,3,4-tetrahydroanthracen-9-yl) 2-methylprop-2-enoate (CID 163406422) is (10-methoxycarbonyloxy-2-methyl-1,2,3,4-tetrahydroanthracen-9-yl) 2-methylprop-2-enoate.
What is the SMILES notation for (10-methoxycarbonyloxy-2-methyl-1,2,3,4-tetrahydroanthracen-9-yl) 2-methylprop-2-enoate?
The canonical SMILES for (10-methoxycarbonyloxy-2-methyl-1,2,3,4-tetrahydroanthracen-9-yl) 2-methylprop-2-enoate is C=C(C)C(=O)Oc1c2c(c(OC(=O)OC)c3ccccc13)CCC(C)C2.
What is the InChIKey of (10-methoxycarbonyloxy-2-methyl-1,2,3,4-tetrahydroanthracen-9-yl) 2-methylprop-2-enoate?
The InChIKey is XDPDOAXROOHIBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O5/c1-12(2)20(22)25-19-15-8-6-5-7-14(15)18(26-21(23)24-4)16-10-9-13(3)11-17(16)19/h5-8,13H,1,9-11H2,2-4H3.
What are the key properties of (10-methoxycarbonyloxy-2-methyl-1,2,3,4-tetrahydroanthracen-9-yl) 2-methylprop-2-enoate?
(10-methoxycarbonyloxy-2-methyl-1,2,3,4-tetrahydroanthracen-9-yl) 2-methylprop-2-enoate has a molecular weight of 354.40 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10-methoxycarbonyloxy-2-methyl-1,2,3,4-tetrahydroanthracen-9-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 163406422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).