(1R)-1-methyl-2-[3-[4-[(2S)-octan-2-yl]cyclohexyl]phenyl]-1H-indene

C30H40 — CID 145300566

IUPAC(1R)-1-methyl-2-[3-[4-[(2S)-octan-2-yl]cyclohexyl]phenyl]-1H-indene
SMILESCCCCCC[C@H](C)C1CCC(c2cccc(C3=Cc4ccccc4[C@H]3C)c2)CC1
InChIInChI=1S/C30H40/c1-4-5-6-7-11-22(2)24-16-18-25(19-17-24)26-13-10-14-27(20-26)30-21-28-12-8-9-15-29(28)23(30)3/h8-10,12-15,20-25H,4-7,11,16-19H2,1-3H3/t22-,23+,24?,25?/m0/s1
InChIKeyBBLQFZYENSJPGQ-IQCRSTAESA-N
MW400.65 g/mol
LogP9.22
Rot. Bonds8

About (1R)-1-methyl-2-[3-[4-[(2S)-octan-2-yl]cyclohexyl]phenyl]-1H-indene

(1R)-1-methyl-2-[3-[4-[(2S)-octan-2-yl]cyclohexyl]phenyl]-1H-indene (PubChem CID 145300566) has the molecular formula C30H40 and a molecular weight of 400.65 g/mol. Its IUPAC name is (1R)-1-methyl-2-[3-[4-[(2S)-octan-2-yl]cyclohexyl]phenyl]-1H-indene.

Molecular Properties

Compound Name(1R)-1-methyl-2-[3-[4-[(2S)-octan-2-yl]cyclohexyl]phenyl]-1H-indene
PubChem CID145300566
Molecular FormulaC30H40
Molecular Weight400.65 g/mol
Exact Mass400.31
IUPAC Name(1R)-1-methyl-2-[3-[4-[(2S)-octan-2-yl]cyclohexyl]phenyl]-1H-indene
SMILESCCCCCC[C@H](C)C1CCC(c2cccc(C3=Cc4ccccc4[C@H]3C)c2)CC1
InChIInChI=1S/C30H40/c1-4-5-6-7-11-22(2)24-16-18-25(19-17-24)26-13-10-14-27(20-26)30-21-28-12-8-9-15-29(28)23(30)3/h8-10,12-15,20-25H,4-7,11,16-19H2,1-3H3/t22-,23+,24?,25?/m0/s1
InChIKeyBBLQFZYENSJPGQ-IQCRSTAESA-N
XLogP9.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.65
LogP ≤ 59.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-methyl-2-[3-[4-[(2S)-octan-2-yl]cyclohexyl]phenyl]-1H-indene?
The IUPAC name of (1R)-1-methyl-2-[3-[4-[(2S)-octan-2-yl]cyclohexyl]phenyl]-1H-indene (CID 145300566) is (1R)-1-methyl-2-[3-[4-[(2S)-octan-2-yl]cyclohexyl]phenyl]-1H-indene.
What is the SMILES notation for (1R)-1-methyl-2-[3-[4-[(2S)-octan-2-yl]cyclohexyl]phenyl]-1H-indene?
The canonical SMILES for (1R)-1-methyl-2-[3-[4-[(2S)-octan-2-yl]cyclohexyl]phenyl]-1H-indene is CCCCCC[C@H](C)C1CCC(c2cccc(C3=Cc4ccccc4[C@H]3C)c2)CC1.
What is the InChIKey of (1R)-1-methyl-2-[3-[4-[(2S)-octan-2-yl]cyclohexyl]phenyl]-1H-indene?
The InChIKey is BBLQFZYENSJPGQ-IQCRSTAESA-N. The full InChI is InChI=1S/C30H40/c1-4-5-6-7-11-22(2)24-16-18-25(19-17-24)26-13-10-14-27(20-26)30-21-28-12-8-9-15-29(28)23(30)3/h8-10,12-15,20-25H,4-7,11,16-19H2,1-3H3/t22-,23+,24?,25?/m0/s1.
What are the key properties of (1R)-1-methyl-2-[3-[4-[(2S)-octan-2-yl]cyclohexyl]phenyl]-1H-indene?
(1R)-1-methyl-2-[3-[4-[(2S)-octan-2-yl]cyclohexyl]phenyl]-1H-indene has a molecular weight of 400.65 g/mol, XLogP of 9.22, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-methyl-2-[3-[4-[(2S)-octan-2-yl]cyclohexyl]phenyl]-1H-indene is sourced from PubChem (CID 145300566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).