4,4-dimethyl-1-[4-[4-methyl-3-(8-tricyclo[5.2.1.02,6]decanyloxy)pentan-2-yl]phenyl]hexan-3-one

C30H46O2 — CID 118422659

IUPAC4,4-dimethyl-1-[4-[4-methyl-3-(8-tricyclo[5.2.1.02,6]decanyloxy)pentan-2-yl]phenyl]hexan-3-one
SMILESCCC(C)(C)C(=O)CCc1ccc(C(C)C(OC2CC3CC2C2CCCC32)C(C)C)cc1
InChIInChI=1S/C30H46O2/c1-7-30(5,6)28(31)16-13-21-11-14-22(15-12-21)20(4)29(19(2)3)32-27-18-23-17-26(27)25-10-8-9-24(23)25/h11-12,14-15,19-20,23-27,29H,7-10,13,16-18H2,1-6H3
InChIKeyMRBGAOPOUZQKNU-UHFFFAOYSA-N
MW438.70 g/mol
LogP7.59
Rot. Bonds10

About 4,4-dimethyl-1-[4-[4-methyl-3-(8-tricyclo[5.2.1.02,6]decanyloxy)pentan-2-yl]phenyl]hexan-3-one

4,4-dimethyl-1-[4-[4-methyl-3-(8-tricyclo[5.2.1.02,6]decanyloxy)pentan-2-yl]phenyl]hexan-3-one (PubChem CID 118422659) has the molecular formula C30H46O2 and a molecular weight of 438.70 g/mol. Its IUPAC name is 4,4-dimethyl-1-[4-[4-methyl-3-(8-tricyclo[5.2.1.02,6]decanyloxy)pentan-2-yl]phenyl]hexan-3-one.

Molecular Properties

Compound Name4,4-dimethyl-1-[4-[4-methyl-3-(8-tricyclo[5.2.1.02,6]decanyloxy)pentan-2-yl]phenyl]hexan-3-one
PubChem CID118422659
Molecular FormulaC30H46O2
Molecular Weight438.70 g/mol
Exact Mass438.35
IUPAC Name4,4-dimethyl-1-[4-[4-methyl-3-(8-tricyclo[5.2.1.02,6]decanyloxy)pentan-2-yl]phenyl]hexan-3-one
SMILESCCC(C)(C)C(=O)CCc1ccc(C(C)C(OC2CC3CC2C2CCCC32)C(C)C)cc1
InChIInChI=1S/C30H46O2/c1-7-30(5,6)28(31)16-13-21-11-14-22(15-12-21)20(4)29(19(2)3)32-27-18-23-17-26(27)25-10-8-9-24(23)25/h11-12,14-15,19-20,23-27,29H,7-10,13,16-18H2,1-6H3
InChIKeyMRBGAOPOUZQKNU-UHFFFAOYSA-N
XLogP7.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.70
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-1-[4-[4-methyl-3-(8-tricyclo[5.2.1.02,6]decanyloxy)pentan-2-yl]phenyl]hexan-3-one?
The IUPAC name of 4,4-dimethyl-1-[4-[4-methyl-3-(8-tricyclo[5.2.1.02,6]decanyloxy)pentan-2-yl]phenyl]hexan-3-one (CID 118422659) is 4,4-dimethyl-1-[4-[4-methyl-3-(8-tricyclo[5.2.1.02,6]decanyloxy)pentan-2-yl]phenyl]hexan-3-one.
What is the SMILES notation for 4,4-dimethyl-1-[4-[4-methyl-3-(8-tricyclo[5.2.1.02,6]decanyloxy)pentan-2-yl]phenyl]hexan-3-one?
The canonical SMILES for 4,4-dimethyl-1-[4-[4-methyl-3-(8-tricyclo[5.2.1.02,6]decanyloxy)pentan-2-yl]phenyl]hexan-3-one is CCC(C)(C)C(=O)CCc1ccc(C(C)C(OC2CC3CC2C2CCCC32)C(C)C)cc1.
What is the InChIKey of 4,4-dimethyl-1-[4-[4-methyl-3-(8-tricyclo[5.2.1.02,6]decanyloxy)pentan-2-yl]phenyl]hexan-3-one?
The InChIKey is MRBGAOPOUZQKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46O2/c1-7-30(5,6)28(31)16-13-21-11-14-22(15-12-21)20(4)29(19(2)3)32-27-18-23-17-26(27)25-10-8-9-24(23)25/h11-12,14-15,19-20,23-27,29H,7-10,13,16-18H2,1-6H3.
What are the key properties of 4,4-dimethyl-1-[4-[4-methyl-3-(8-tricyclo[5.2.1.02,6]decanyloxy)pentan-2-yl]phenyl]hexan-3-one?
4,4-dimethyl-1-[4-[4-methyl-3-(8-tricyclo[5.2.1.02,6]decanyloxy)pentan-2-yl]phenyl]hexan-3-one has a molecular weight of 438.70 g/mol, XLogP of 7.59, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1-[4-[4-methyl-3-(8-tricyclo[5.2.1.02,6]decanyloxy)pentan-2-yl]phenyl]hexan-3-one is sourced from PubChem (CID 118422659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).