12-ethyl-1,3,4,5,6,7,8,9,10,13,14,15,16,17,18,19-hexadecamethyl-6-propan-2-yloctacyclo[9.8.0.03,18.04,17.05,16.07,15.08,14.09,13]nonadecane

C40H66 — CID 123250463

IUPAC12-ethyl-1,3,4,5,6,7,8,9,10,13,14,15,16,17,18,19-hexadecamethyl-6-propan-2-yloctacyclo[9.8.0.03,18.04,17.05,16.07,15.08,14.09,13]nonadecane
SMILESCCC1C2C(C)C3(C)C1(C)C1(C)C3(C)C3(C)C(C)(C(C)C)C4(C)C5(C)C6(C)CC2(C)C(C)C6(C)C5(C)C4(C)C13C
InChIInChI=1S/C40H66/c1-20-25-26-23(4)30(9)32(25,11)38(17)36(30,15)35(14)29(8,22(2)3)34(13)33(12)28(7)21-27(26,6)24(5)31(28,10)37(33,16)39(34,18)40(35,38)19/h22-26H,20-21H2,1-19H3
InChIKeyWDDPVIHCSHONGN-UHFFFAOYSA-N
MW546.97 g/mol
LogP11.14
Rot. Bonds2

About 12-ethyl-1,3,4,5,6,7,8,9,10,13,14,15,16,17,18,19-hexadecamethyl-6-propan-2-yloctacyclo[9.8.0.03,18.04,17.05,16.07,15.08,14.09,13]nonadecane

12-ethyl-1,3,4,5,6,7,8,9,10,13,14,15,16,17,18,19-hexadecamethyl-6-propan-2-yloctacyclo[9.8.0.03,18.04,17.05,16.07,15.08,14.09,13]nonadecane (PubChem CID 123250463) has the molecular formula C40H66 and a molecular weight of 546.97 g/mol. Its IUPAC name is 12-ethyl-1,3,4,5,6,7,8,9,10,13,14,15,16,17,18,19-hexadecamethyl-6-propan-2-yloctacyclo[9.8.0.03,18.04,17.05,16.07,15.08,14.09,13]nonadecane.

Molecular Properties

Compound Name12-ethyl-1,3,4,5,6,7,8,9,10,13,14,15,16,17,18,19-hexadecamethyl-6-propan-2-yloctacyclo[9.8.0.03,18.04,17.05,16.07,15.08,14.09,13]nonadecane
PubChem CID123250463
Molecular FormulaC40H66
Molecular Weight546.97 g/mol
Exact Mass546.52
IUPAC Name12-ethyl-1,3,4,5,6,7,8,9,10,13,14,15,16,17,18,19-hexadecamethyl-6-propan-2-yloctacyclo[9.8.0.03,18.04,17.05,16.07,15.08,14.09,13]nonadecane
SMILESCCC1C2C(C)C3(C)C1(C)C1(C)C3(C)C3(C)C(C)(C(C)C)C4(C)C5(C)C6(C)CC2(C)C(C)C6(C)C5(C)C4(C)C13C
InChIInChI=1S/C40H66/c1-20-25-26-23(4)30(9)32(25,11)38(17)36(30,15)35(14)29(8,22(2)3)34(13)33(12)28(7)21-27(26,6)24(5)31(28,10)37(33,16)39(34,18)40(35,38)19/h22-26H,20-21H2,1-19H3
InChIKeyWDDPVIHCSHONGN-UHFFFAOYSA-N
XLogP11.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.97
LogP ≤ 511.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 12-ethyl-1,3,4,5,6,7,8,9,10,13,14,15,16,17,18,19-hexadecamethyl-6-propan-2-yloctacyclo[9.8.0.03,18.04,17.05,16.07,15.08,14.09,13]nonadecane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-ethyl-1,3,4,5,6,7,8,9,10,13,14,15,16,17,18,19-hexadecamethyl-6-propan-2-yloctacyclo[9.8.0.03,18.04,17.05,16.07,15.08,14.09,13]nonadecane?
The IUPAC name of 12-ethyl-1,3,4,5,6,7,8,9,10,13,14,15,16,17,18,19-hexadecamethyl-6-propan-2-yloctacyclo[9.8.0.03,18.04,17.05,16.07,15.08,14.09,13]nonadecane (CID 123250463) is 12-ethyl-1,3,4,5,6,7,8,9,10,13,14,15,16,17,18,19-hexadecamethyl-6-propan-2-yloctacyclo[9.8.0.03,18.04,17.05,16.07,15.08,14.09,13]nonadecane.
What is the SMILES notation for 12-ethyl-1,3,4,5,6,7,8,9,10,13,14,15,16,17,18,19-hexadecamethyl-6-propan-2-yloctacyclo[9.8.0.03,18.04,17.05,16.07,15.08,14.09,13]nonadecane?
The canonical SMILES for 12-ethyl-1,3,4,5,6,7,8,9,10,13,14,15,16,17,18,19-hexadecamethyl-6-propan-2-yloctacyclo[9.8.0.03,18.04,17.05,16.07,15.08,14.09,13]nonadecane is CCC1C2C(C)C3(C)C1(C)C1(C)C3(C)C3(C)C(C)(C(C)C)C4(C)C5(C)C6(C)CC2(C)C(C)C6(C)C5(C)C4(C)C13C.
What is the InChIKey of 12-ethyl-1,3,4,5,6,7,8,9,10,13,14,15,16,17,18,19-hexadecamethyl-6-propan-2-yloctacyclo[9.8.0.03,18.04,17.05,16.07,15.08,14.09,13]nonadecane?
The InChIKey is WDDPVIHCSHONGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H66/c1-20-25-26-23(4)30(9)32(25,11)38(17)36(30,15)35(14)29(8,22(2)3)34(13)33(12)28(7)21-27(26,6)24(5)31(28,10)37(33,16)39(34,18)40(35,38)19/h22-26H,20-21H2,1-19H3.
What are the key properties of 12-ethyl-1,3,4,5,6,7,8,9,10,13,14,15,16,17,18,19-hexadecamethyl-6-propan-2-yloctacyclo[9.8.0.03,18.04,17.05,16.07,15.08,14.09,13]nonadecane?
12-ethyl-1,3,4,5,6,7,8,9,10,13,14,15,16,17,18,19-hexadecamethyl-6-propan-2-yloctacyclo[9.8.0.03,18.04,17.05,16.07,15.08,14.09,13]nonadecane has a molecular weight of 546.97 g/mol, XLogP of 11.14, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 12-ethyl-1,3,4,5,6,7,8,9,10,13,14,15,16,17,18,19-hexadecamethyl-6-propan-2-yloctacyclo[9.8.0.03,18.04,17.05,16.07,15.08,14.09,13]nonadecane is sourced from PubChem (CID 123250463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).