(2-methyl-5-propan-2-yl-2-bicyclo[3.1.0]hexanyl) 5,9,13-trimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5-carboxylate

C30H46O2 — CID 74821607

IUPAC(2-methyl-5-propan-2-yl-2-bicyclo[3.1.0]hexanyl) 5,9,13-trimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5-carboxylate
SMILESCC(C)C12CCC(C)(OC(=O)C3(C)CCCC4(C)C5CC6C7CC5(CCC34)CC67C)C1C2
InChIInChI=1S/C30H46O2/c1-18(2)30-13-12-28(6,23(30)16-30)32-24(31)26(4)10-7-9-25(3)21(26)8-11-29-15-20-19(14-22(25)29)27(20,5)17-29/h18-23H,7-17H2,1-6H3
InChIKeyPLICBZQBAQRVRT-UHFFFAOYSA-N
MW438.70 g/mol
LogP7.40
Rot. Bonds3

About (2-methyl-5-propan-2-yl-2-bicyclo[3.1.0]hexanyl) 5,9,13-trimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5-carboxylate

(2-methyl-5-propan-2-yl-2-bicyclo[3.1.0]hexanyl) 5,9,13-trimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5-carboxylate (PubChem CID 74821607) has the molecular formula C30H46O2 and a molecular weight of 438.70 g/mol. Its IUPAC name is (2-methyl-5-propan-2-yl-2-bicyclo[3.1.0]hexanyl) 5,9,13-trimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5-carboxylate.

Molecular Properties

Compound Name(2-methyl-5-propan-2-yl-2-bicyclo[3.1.0]hexanyl) 5,9,13-trimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5-carboxylate
PubChem CID74821607
Molecular FormulaC30H46O2
Molecular Weight438.70 g/mol
Exact Mass438.35
IUPAC Name(2-methyl-5-propan-2-yl-2-bicyclo[3.1.0]hexanyl) 5,9,13-trimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5-carboxylate
SMILESCC(C)C12CCC(C)(OC(=O)C3(C)CCCC4(C)C5CC6C7CC5(CCC34)CC67C)C1C2
InChIInChI=1S/C30H46O2/c1-18(2)30-13-12-28(6,23(30)16-30)32-24(31)26(4)10-7-9-25(3)21(26)8-11-29-15-20-19(14-22(25)29)27(20,5)17-29/h18-23H,7-17H2,1-6H3
InChIKeyPLICBZQBAQRVRT-UHFFFAOYSA-N
XLogP7.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.70
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (2-methyl-5-propan-2-yl-2-bicyclo[3.1.0]hexanyl) 5,9,13-trimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-5-propan-2-yl-2-bicyclo[3.1.0]hexanyl) 5,9,13-trimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5-carboxylate?
The IUPAC name of (2-methyl-5-propan-2-yl-2-bicyclo[3.1.0]hexanyl) 5,9,13-trimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5-carboxylate (CID 74821607) is (2-methyl-5-propan-2-yl-2-bicyclo[3.1.0]hexanyl) 5,9,13-trimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5-carboxylate.
What is the SMILES notation for (2-methyl-5-propan-2-yl-2-bicyclo[3.1.0]hexanyl) 5,9,13-trimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5-carboxylate?
The canonical SMILES for (2-methyl-5-propan-2-yl-2-bicyclo[3.1.0]hexanyl) 5,9,13-trimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5-carboxylate is CC(C)C12CCC(C)(OC(=O)C3(C)CCCC4(C)C5CC6C7CC5(CCC34)CC67C)C1C2.
What is the InChIKey of (2-methyl-5-propan-2-yl-2-bicyclo[3.1.0]hexanyl) 5,9,13-trimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5-carboxylate?
The InChIKey is PLICBZQBAQRVRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46O2/c1-18(2)30-13-12-28(6,23(30)16-30)32-24(31)26(4)10-7-9-25(3)21(26)8-11-29-15-20-19(14-22(25)29)27(20,5)17-29/h18-23H,7-17H2,1-6H3.
What are the key properties of (2-methyl-5-propan-2-yl-2-bicyclo[3.1.0]hexanyl) 5,9,13-trimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5-carboxylate?
(2-methyl-5-propan-2-yl-2-bicyclo[3.1.0]hexanyl) 5,9,13-trimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5-carboxylate has a molecular weight of 438.70 g/mol, XLogP of 7.40, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-5-propan-2-yl-2-bicyclo[3.1.0]hexanyl) 5,9,13-trimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5-carboxylate is sourced from PubChem (CID 74821607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).