1-[(3S)-4,4-dimethylpent-1-yn-3-yl]-4-propan-2-ylbenzene

C16H22 — CID 140601988

IUPAC1-[(3S)-4,4-dimethylpent-1-yn-3-yl]-4-propan-2-ylbenzene
SMILESC#C[C@@H](c1ccc(C(C)C)cc1)C(C)(C)C
InChIInChI=1S/C16H22/c1-7-15(16(4,5)6)14-10-8-13(9-11-14)12(2)3/h1,8-12,15H,2-6H3/t15-/m0/s1
InChIKeyPJHNRQYRPDSARH-HNNXBMFYSA-N
MW214.35 g/mol
LogP4.57
Rot. Bonds2

About 1-[(3S)-4,4-dimethylpent-1-yn-3-yl]-4-propan-2-ylbenzene

1-[(3S)-4,4-dimethylpent-1-yn-3-yl]-4-propan-2-ylbenzene (PubChem CID 140601988) has the molecular formula C16H22 and a molecular weight of 214.35 g/mol. Its IUPAC name is 1-[(3S)-4,4-dimethylpent-1-yn-3-yl]-4-propan-2-ylbenzene.

Molecular Properties

Compound Name1-[(3S)-4,4-dimethylpent-1-yn-3-yl]-4-propan-2-ylbenzene
PubChem CID140601988
Molecular FormulaC16H22
Molecular Weight214.35 g/mol
Exact Mass214.17
IUPAC Name1-[(3S)-4,4-dimethylpent-1-yn-3-yl]-4-propan-2-ylbenzene
SMILESC#C[C@@H](c1ccc(C(C)C)cc1)C(C)(C)C
InChIInChI=1S/C16H22/c1-7-15(16(4,5)6)14-10-8-13(9-11-14)12(2)3/h1,8-12,15H,2-6H3/t15-/m0/s1
InChIKeyPJHNRQYRPDSARH-HNNXBMFYSA-N
XLogP4.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.35
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-4,4-dimethylpent-1-yn-3-yl]-4-propan-2-ylbenzene?
The IUPAC name of 1-[(3S)-4,4-dimethylpent-1-yn-3-yl]-4-propan-2-ylbenzene (CID 140601988) is 1-[(3S)-4,4-dimethylpent-1-yn-3-yl]-4-propan-2-ylbenzene.
What is the SMILES notation for 1-[(3S)-4,4-dimethylpent-1-yn-3-yl]-4-propan-2-ylbenzene?
The canonical SMILES for 1-[(3S)-4,4-dimethylpent-1-yn-3-yl]-4-propan-2-ylbenzene is C#C[C@@H](c1ccc(C(C)C)cc1)C(C)(C)C.
What is the InChIKey of 1-[(3S)-4,4-dimethylpent-1-yn-3-yl]-4-propan-2-ylbenzene?
The InChIKey is PJHNRQYRPDSARH-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H22/c1-7-15(16(4,5)6)14-10-8-13(9-11-14)12(2)3/h1,8-12,15H,2-6H3/t15-/m0/s1.
What are the key properties of 1-[(3S)-4,4-dimethylpent-1-yn-3-yl]-4-propan-2-ylbenzene?
1-[(3S)-4,4-dimethylpent-1-yn-3-yl]-4-propan-2-ylbenzene has a molecular weight of 214.35 g/mol, XLogP of 4.57, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-4,4-dimethylpent-1-yn-3-yl]-4-propan-2-ylbenzene is sourced from PubChem (CID 140601988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).