methyl 3-(2-methoxyethoxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxylate

C16H22O4 — CID 54181784

IUPACmethyl 3-(2-methoxyethoxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxylate
SMILESCOCCOc1cc2c(cc1C(=O)OC)CCCCC2
InChIInChI=1S/C16H22O4/c1-18-8-9-20-15-11-13-7-5-3-4-6-12(13)10-14(15)16(17)19-2/h10-11H,3-9H2,1-2H3
InChIKeyPCHZWKGVMLPNMW-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.77
Rot. Bonds5

About methyl 3-(2-methoxyethoxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxylate

methyl 3-(2-methoxyethoxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxylate (PubChem CID 54181784) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is methyl 3-(2-methoxyethoxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2-methoxyethoxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxylate
PubChem CID54181784
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Namemethyl 3-(2-methoxyethoxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxylate
SMILESCOCCOc1cc2c(cc1C(=O)OC)CCCCC2
InChIInChI=1S/C16H22O4/c1-18-8-9-20-15-11-13-7-5-3-4-6-12(13)10-14(15)16(17)19-2/h10-11H,3-9H2,1-2H3
InChIKeyPCHZWKGVMLPNMW-UHFFFAOYSA-N
XLogP2.77
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-O-ethyl 2-O-methyl 5,6,7,8-tetrahydronaphthalene-2,3-dicarboxylate
CID 10611493
methyl 3-phenylmethoxy-5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 13318628
6-(3-methoxypropoxy)-2,3-dihydro-1H-indene-5-carboxamide
CID 141251495
dimethyl 4-methoxy-5-(2-methoxyethoxy)benzene-1,2-dicarboxylate
CID 59569387
methyl 6-bromo-2,3-dihydro-1H-indene-5-carboxylate
CID 125427256
methyl 2-amino-5-methoxy-4-(2-methoxyethoxy)benzoate
CID 66876535
methyl 2-(4-methoxybutoxy)-4-(pyrrolidin-1-ylmethyl)benzoate
CID 54433321
ethyl 4-(3-methoxypropoxy)-5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 59494122
dimethyl tricyclo[16.2.2.28,11]tetracosa-1(20),8,10,18,21,23-hexaene-9,19-dicarboxylate
CID 44725366
methyl bicyclo[6.2.2]dodeca-1(10),8,11-triene-9-carboxylate
CID 13082513
methyl bicyclo[8.2.2]tetradeca-1(12),10,13-triene-11-carboxylate
CID 14957120
1-(3-prop-2-enoxy-5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 14147378

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-methoxyethoxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxylate?
The IUPAC name of methyl 3-(2-methoxyethoxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxylate (CID 54181784) is methyl 3-(2-methoxyethoxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxylate.
What is the SMILES notation for methyl 3-(2-methoxyethoxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxylate?
The canonical SMILES for methyl 3-(2-methoxyethoxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxylate is COCCOc1cc2c(cc1C(=O)OC)CCCCC2.
What is the InChIKey of methyl 3-(2-methoxyethoxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxylate?
The InChIKey is PCHZWKGVMLPNMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-18-8-9-20-15-11-13-7-5-3-4-6-12(13)10-14(15)16(17)19-2/h10-11H,3-9H2,1-2H3.
What are the key properties of methyl 3-(2-methoxyethoxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxylate?
methyl 3-(2-methoxyethoxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxylate has a molecular weight of 278.35 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-methoxyethoxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxylate is sourced from PubChem (CID 54181784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).