methyl 3-(2,3,4,4b,5,6,7,8,8a,8b-decahydro-1H-biphenylen-4a-yl)propanoate

C16H26O2 — CID 71373305

IUPACmethyl 3-(2,3,4,4b,5,6,7,8,8a,8b-decahydro-1H-biphenylen-4a-yl)propanoate
SMILESCOC(=O)CCC12CCCCC1C1CCCCC12
InChIInChI=1S/C16H26O2/c1-18-15(17)9-11-16-10-5-4-8-14(16)12-6-2-3-7-13(12)16/h12-14H,2-11H2,1H3
InChIKeyDTQNCLFUEYJYAZ-UHFFFAOYSA-N
MW250.38 g/mol
LogP3.94
Rot. Bonds3

About methyl 3-(2,3,4,4b,5,6,7,8,8a,8b-decahydro-1H-biphenylen-4a-yl)propanoate

methyl 3-(2,3,4,4b,5,6,7,8,8a,8b-decahydro-1H-biphenylen-4a-yl)propanoate (PubChem CID 71373305) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is methyl 3-(2,3,4,4b,5,6,7,8,8a,8b-decahydro-1H-biphenylen-4a-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(2,3,4,4b,5,6,7,8,8a,8b-decahydro-1H-biphenylen-4a-yl)propanoate
PubChem CID71373305
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Namemethyl 3-(2,3,4,4b,5,6,7,8,8a,8b-decahydro-1H-biphenylen-4a-yl)propanoate
SMILESCOC(=O)CCC12CCCCC1C1CCCCC12
InChIInChI=1S/C16H26O2/c1-18-15(17)9-11-16-10-5-4-8-14(16)12-6-2-3-7-13(12)16/h12-14H,2-11H2,1H3
InChIKeyDTQNCLFUEYJYAZ-UHFFFAOYSA-N
XLogP3.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,3,4,4b,5,6,7,8,8a,8b-decahydro-1H-biphenylen-4a-yl)propanoate?
The IUPAC name of methyl 3-(2,3,4,4b,5,6,7,8,8a,8b-decahydro-1H-biphenylen-4a-yl)propanoate (CID 71373305) is methyl 3-(2,3,4,4b,5,6,7,8,8a,8b-decahydro-1H-biphenylen-4a-yl)propanoate.
What is the SMILES notation for methyl 3-(2,3,4,4b,5,6,7,8,8a,8b-decahydro-1H-biphenylen-4a-yl)propanoate?
The canonical SMILES for methyl 3-(2,3,4,4b,5,6,7,8,8a,8b-decahydro-1H-biphenylen-4a-yl)propanoate is COC(=O)CCC12CCCCC1C1CCCCC12.
What is the InChIKey of methyl 3-(2,3,4,4b,5,6,7,8,8a,8b-decahydro-1H-biphenylen-4a-yl)propanoate?
The InChIKey is DTQNCLFUEYJYAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2/c1-18-15(17)9-11-16-10-5-4-8-14(16)12-6-2-3-7-13(12)16/h12-14H,2-11H2,1H3.
What are the key properties of methyl 3-(2,3,4,4b,5,6,7,8,8a,8b-decahydro-1H-biphenylen-4a-yl)propanoate?
methyl 3-(2,3,4,4b,5,6,7,8,8a,8b-decahydro-1H-biphenylen-4a-yl)propanoate has a molecular weight of 250.38 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,3,4,4b,5,6,7,8,8a,8b-decahydro-1H-biphenylen-4a-yl)propanoate is sourced from PubChem (CID 71373305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).