(2S)-2-tert-butyl-7-[(1E)-2,3-dimethylbuta-1,3-dienyl]-6-methyl-1,2,3,4-tetrahydronaphthalene

C21H30 — CID 155725737

IUPAC(2S)-2-tert-butyl-7-[(1E)-2,3-dimethylbuta-1,3-dienyl]-6-methyl-1,2,3,4-tetrahydronaphthalene
SMILESC=C(C)/C(C)=C/c1cc2c(cc1C)CC[C@H](C(C)(C)C)C2
InChIInChI=1S/C21H30/c1-14(2)15(3)10-18-12-19-13-20(21(5,6)7)9-8-17(19)11-16(18)4/h10-12,20H,1,8-9,13H2,2-7H3/b15-10+/t20-/m0/s1
InChIKeyVFHJYYNMKCQSHO-XIJQHFHMSA-N
MW282.47 g/mol
LogP6.13
Rot. Bonds2

About (2S)-2-tert-butyl-7-[(1E)-2,3-dimethylbuta-1,3-dienyl]-6-methyl-1,2,3,4-tetrahydronaphthalene

(2S)-2-tert-butyl-7-[(1E)-2,3-dimethylbuta-1,3-dienyl]-6-methyl-1,2,3,4-tetrahydronaphthalene (PubChem CID 155725737) has the molecular formula C21H30 and a molecular weight of 282.47 g/mol. Its IUPAC name is (2S)-2-tert-butyl-7-[(1E)-2,3-dimethylbuta-1,3-dienyl]-6-methyl-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name(2S)-2-tert-butyl-7-[(1E)-2,3-dimethylbuta-1,3-dienyl]-6-methyl-1,2,3,4-tetrahydronaphthalene
PubChem CID155725737
Molecular FormulaC21H30
Molecular Weight282.47 g/mol
Exact Mass282.23
IUPAC Name(2S)-2-tert-butyl-7-[(1E)-2,3-dimethylbuta-1,3-dienyl]-6-methyl-1,2,3,4-tetrahydronaphthalene
SMILESC=C(C)/C(C)=C/c1cc2c(cc1C)CC[C@H](C(C)(C)C)C2
InChIInChI=1S/C21H30/c1-14(2)15(3)10-18-12-19-13-20(21(5,6)7)9-8-17(19)11-16(18)4/h10-12,20H,1,8-9,13H2,2-7H3/b15-10+/t20-/m0/s1
InChIKeyVFHJYYNMKCQSHO-XIJQHFHMSA-N
XLogP6.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.47
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-tert-butyl-7-[(1E)-2,3-dimethylbuta-1,3-dienyl]-6-methyl-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of (2S)-2-tert-butyl-7-[(1E)-2,3-dimethylbuta-1,3-dienyl]-6-methyl-1,2,3,4-tetrahydronaphthalene (CID 155725737) is (2S)-2-tert-butyl-7-[(1E)-2,3-dimethylbuta-1,3-dienyl]-6-methyl-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for (2S)-2-tert-butyl-7-[(1E)-2,3-dimethylbuta-1,3-dienyl]-6-methyl-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for (2S)-2-tert-butyl-7-[(1E)-2,3-dimethylbuta-1,3-dienyl]-6-methyl-1,2,3,4-tetrahydronaphthalene is C=C(C)/C(C)=C/c1cc2c(cc1C)CC[C@H](C(C)(C)C)C2.
What is the InChIKey of (2S)-2-tert-butyl-7-[(1E)-2,3-dimethylbuta-1,3-dienyl]-6-methyl-1,2,3,4-tetrahydronaphthalene?
The InChIKey is VFHJYYNMKCQSHO-XIJQHFHMSA-N. The full InChI is InChI=1S/C21H30/c1-14(2)15(3)10-18-12-19-13-20(21(5,6)7)9-8-17(19)11-16(18)4/h10-12,20H,1,8-9,13H2,2-7H3/b15-10+/t20-/m0/s1.
What are the key properties of (2S)-2-tert-butyl-7-[(1E)-2,3-dimethylbuta-1,3-dienyl]-6-methyl-1,2,3,4-tetrahydronaphthalene?
(2S)-2-tert-butyl-7-[(1E)-2,3-dimethylbuta-1,3-dienyl]-6-methyl-1,2,3,4-tetrahydronaphthalene has a molecular weight of 282.47 g/mol, XLogP of 6.13, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-tert-butyl-7-[(1E)-2,3-dimethylbuta-1,3-dienyl]-6-methyl-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 155725737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).