dimethyl 2,2-bis(5,6,7,8-tetrahydronaphthalen-1-ylmethyl)propanedioate

C27H32O4 — CID 54556119

IUPACdimethyl 2,2-bis(5,6,7,8-tetrahydronaphthalen-1-ylmethyl)propanedioate
SMILESCOC(=O)C(Cc1cccc2c1CCCC2)(Cc1cccc2c1CCCC2)C(=O)OC
InChIInChI=1S/C27H32O4/c1-30-25(28)27(26(29)31-2,17-21-13-7-11-19-9-3-5-15-23(19)21)18-22-14-8-12-20-10-4-6-16-24(20)22/h7-8,11-14H,3-6,9-10,15-18H2,1-2H3
InChIKeyZNGYYZHMYHRIJA-UHFFFAOYSA-N
MW420.55 g/mol
LogP4.56
Rot. Bonds6

About dimethyl 2,2-bis(5,6,7,8-tetrahydronaphthalen-1-ylmethyl)propanedioate

dimethyl 2,2-bis(5,6,7,8-tetrahydronaphthalen-1-ylmethyl)propanedioate (PubChem CID 54556119) has the molecular formula C27H32O4 and a molecular weight of 420.55 g/mol. Its IUPAC name is dimethyl 2,2-bis(5,6,7,8-tetrahydronaphthalen-1-ylmethyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2,2-bis(5,6,7,8-tetrahydronaphthalen-1-ylmethyl)propanedioate
PubChem CID54556119
Molecular FormulaC27H32O4
Molecular Weight420.55 g/mol
Exact Mass420.23
IUPAC Namedimethyl 2,2-bis(5,6,7,8-tetrahydronaphthalen-1-ylmethyl)propanedioate
SMILESCOC(=O)C(Cc1cccc2c1CCCC2)(Cc1cccc2c1CCCC2)C(=O)OC
InChIInChI=1S/C27H32O4/c1-30-25(28)27(26(29)31-2,17-21-13-7-11-19-9-3-5-15-23(19)21)18-22-14-8-12-20-10-4-6-16-24(20)22/h7-8,11-14H,3-6,9-10,15-18H2,1-2H3
InChIKeyZNGYYZHMYHRIJA-UHFFFAOYSA-N
XLogP4.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-methoxy-1-(5,6,7,8-tetrahydronaphthalen-1-yl)methanamine
CID 54347054
N,N-dimethyl-2-(5,6,7,8-tetrahydronaphthalen-1-yl)acetamide
CID 19804
2-(2,3-dihydro-1H-inden-4-yl)acetic acid
CID 15212214
methyl 2-(5,6,7,8-tetrahydronaphthalen-1-ylamino)acetate
CID 43179666
N-(5,6,7,8-tetrahydronaphthalen-1-ylmethyl)propan-2-amine
CID 59487265
5,6,7,8-tetrahydronaphthalen-1-ylmethoxymethanol
CID 140617334
2-methoxy-N-(5,6,7,8-tetrahydronaphthalen-1-yl)acetamide
CID 17386781
propan-2-yl N-methyl-N-(5,6,7,8-tetrahydronaphthalen-1-ylmethyl)carbamate
CID 157311508
5-(6-methoxyhexyl)-1,2,3,4-tetrahydronaphthalene
CID 67275379
5-(5,6,7,8-tetrahydronaphthalen-1-yl)pentanoic acid
CID 12646162
2-bromo-3-(5,6,7,8-tetrahydronaphthalen-1-yl)propanamide
CID 104512952
(2R)-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)-N-(2,4,4-trimethylpentan-2-yl)propanamide
CID 100544151

Frequently Asked Questions

What is the IUPAC name of dimethyl 2,2-bis(5,6,7,8-tetrahydronaphthalen-1-ylmethyl)propanedioate?
The IUPAC name of dimethyl 2,2-bis(5,6,7,8-tetrahydronaphthalen-1-ylmethyl)propanedioate (CID 54556119) is dimethyl 2,2-bis(5,6,7,8-tetrahydronaphthalen-1-ylmethyl)propanedioate.
What is the SMILES notation for dimethyl 2,2-bis(5,6,7,8-tetrahydronaphthalen-1-ylmethyl)propanedioate?
The canonical SMILES for dimethyl 2,2-bis(5,6,7,8-tetrahydronaphthalen-1-ylmethyl)propanedioate is COC(=O)C(Cc1cccc2c1CCCC2)(Cc1cccc2c1CCCC2)C(=O)OC.
What is the InChIKey of dimethyl 2,2-bis(5,6,7,8-tetrahydronaphthalen-1-ylmethyl)propanedioate?
The InChIKey is ZNGYYZHMYHRIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32O4/c1-30-25(28)27(26(29)31-2,17-21-13-7-11-19-9-3-5-15-23(19)21)18-22-14-8-12-20-10-4-6-16-24(20)22/h7-8,11-14H,3-6,9-10,15-18H2,1-2H3.
What are the key properties of dimethyl 2,2-bis(5,6,7,8-tetrahydronaphthalen-1-ylmethyl)propanedioate?
dimethyl 2,2-bis(5,6,7,8-tetrahydronaphthalen-1-ylmethyl)propanedioate has a molecular weight of 420.55 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,2-bis(5,6,7,8-tetrahydronaphthalen-1-ylmethyl)propanedioate is sourced from PubChem (CID 54556119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).