2-[4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]phenyl]cyclohex-2-en-1-one

C30H36O — CID 142982016

IUPAC2-[4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]phenyl]cyclohex-2-en-1-one
SMILESCc1cc2c(cc1C1(c3ccc(C4=CCCCC4=O)cc3)CC1)C(C)(C)CCC2(C)C
InChIInChI=1S/C30H36O/c1-20-18-25-26(29(4,5)15-14-28(25,2)3)19-24(20)30(16-17-30)22-12-10-21(11-13-22)23-8-6-7-9-27(23)31/h8,10-13,18-19H,6-7,9,14-17H2,1-5H3
InChIKeyAURJPSANYHNIRW-UHFFFAOYSA-N
MW412.62 g/mol
LogP7.56
Rot. Bonds3

About 2-[4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]phenyl]cyclohex-2-en-1-one

2-[4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]phenyl]cyclohex-2-en-1-one (PubChem CID 142982016) has the molecular formula C30H36O and a molecular weight of 412.62 g/mol. Its IUPAC name is 2-[4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]phenyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]phenyl]cyclohex-2-en-1-one
PubChem CID142982016
Molecular FormulaC30H36O
Molecular Weight412.62 g/mol
Exact Mass412.28
IUPAC Name2-[4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]phenyl]cyclohex-2-en-1-one
SMILESCc1cc2c(cc1C1(c3ccc(C4=CCCCC4=O)cc3)CC1)C(C)(C)CCC2(C)C
InChIInChI=1S/C30H36O/c1-20-18-25-26(29(4,5)15-14-28(25,2)3)19-24(20)30(16-17-30)22-12-10-21(11-13-22)23-8-6-7-9-27(23)31/h8,10-13,18-19H,6-7,9,14-17H2,1-5H3
InChIKeyAURJPSANYHNIRW-UHFFFAOYSA-N
XLogP7.56
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.62
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]phenyl]cyclohex-2-en-1-one?
The IUPAC name of 2-[4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]phenyl]cyclohex-2-en-1-one (CID 142982016) is 2-[4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]phenyl]cyclohex-2-en-1-one.
What is the SMILES notation for 2-[4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]phenyl]cyclohex-2-en-1-one?
The canonical SMILES for 2-[4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]phenyl]cyclohex-2-en-1-one is Cc1cc2c(cc1C1(c3ccc(C4=CCCCC4=O)cc3)CC1)C(C)(C)CCC2(C)C.
What is the InChIKey of 2-[4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]phenyl]cyclohex-2-en-1-one?
The InChIKey is AURJPSANYHNIRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36O/c1-20-18-25-26(29(4,5)15-14-28(25,2)3)19-24(20)30(16-17-30)22-12-10-21(11-13-22)23-8-6-7-9-27(23)31/h8,10-13,18-19H,6-7,9,14-17H2,1-5H3.
What are the key properties of 2-[4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]phenyl]cyclohex-2-en-1-one?
2-[4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]phenyl]cyclohex-2-en-1-one has a molecular weight of 412.62 g/mol, XLogP of 7.56, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]phenyl]cyclohex-2-en-1-one is sourced from PubChem (CID 142982016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).