[(2S)-1-[(3S,6R)-6-methyl-3-propan-2-ylcyclohexen-1-yl]but-3-yn-2-yl] acetate

C16H24O2 — CID 11593983

IUPAC[(2S)-1-[(3S,6R)-6-methyl-3-propan-2-ylcyclohexen-1-yl]but-3-yn-2-yl] acetate
SMILESC#C[C@H](CC1=C[C@H](C(C)C)CC[C@H]1C)OC(C)=O
InChIInChI=1S/C16H24O2/c1-6-16(18-13(5)17)10-15-9-14(11(2)3)8-7-12(15)4/h1,9,11-12,14,16H,7-8,10H2,2-5H3/t12-,14-,16-/m1/s1
InChIKeyKDYYFDBZNRUQQY-XNRPHZJLSA-N
MW248.37 g/mol
LogP3.57
Rot. Bonds4

About [(2S)-1-[(3S,6R)-6-methyl-3-propan-2-ylcyclohexen-1-yl]but-3-yn-2-yl] acetate

[(2S)-1-[(3S,6R)-6-methyl-3-propan-2-ylcyclohexen-1-yl]but-3-yn-2-yl] acetate (PubChem CID 11593983) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is [(2S)-1-[(3S,6R)-6-methyl-3-propan-2-ylcyclohexen-1-yl]but-3-yn-2-yl] acetate.

Molecular Properties

Compound Name[(2S)-1-[(3S,6R)-6-methyl-3-propan-2-ylcyclohexen-1-yl]but-3-yn-2-yl] acetate
PubChem CID11593983
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name[(2S)-1-[(3S,6R)-6-methyl-3-propan-2-ylcyclohexen-1-yl]but-3-yn-2-yl] acetate
SMILESC#C[C@H](CC1=C[C@H](C(C)C)CC[C@H]1C)OC(C)=O
InChIInChI=1S/C16H24O2/c1-6-16(18-13(5)17)10-15-9-14(11(2)3)8-7-12(15)4/h1,9,11-12,14,16H,7-8,10H2,2-5H3/t12-,14-,16-/m1/s1
InChIKeyKDYYFDBZNRUQQY-XNRPHZJLSA-N
XLogP3.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(3S,6R)-6-methyl-3-propan-2-ylcyclohexen-1-yl]but-3-yn-2-yl] acetate?
The IUPAC name of [(2S)-1-[(3S,6R)-6-methyl-3-propan-2-ylcyclohexen-1-yl]but-3-yn-2-yl] acetate (CID 11593983) is [(2S)-1-[(3S,6R)-6-methyl-3-propan-2-ylcyclohexen-1-yl]but-3-yn-2-yl] acetate.
What is the SMILES notation for [(2S)-1-[(3S,6R)-6-methyl-3-propan-2-ylcyclohexen-1-yl]but-3-yn-2-yl] acetate?
The canonical SMILES for [(2S)-1-[(3S,6R)-6-methyl-3-propan-2-ylcyclohexen-1-yl]but-3-yn-2-yl] acetate is C#C[C@H](CC1=C[C@H](C(C)C)CC[C@H]1C)OC(C)=O.
What is the InChIKey of [(2S)-1-[(3S,6R)-6-methyl-3-propan-2-ylcyclohexen-1-yl]but-3-yn-2-yl] acetate?
The InChIKey is KDYYFDBZNRUQQY-XNRPHZJLSA-N. The full InChI is InChI=1S/C16H24O2/c1-6-16(18-13(5)17)10-15-9-14(11(2)3)8-7-12(15)4/h1,9,11-12,14,16H,7-8,10H2,2-5H3/t12-,14-,16-/m1/s1.
What are the key properties of [(2S)-1-[(3S,6R)-6-methyl-3-propan-2-ylcyclohexen-1-yl]but-3-yn-2-yl] acetate?
[(2S)-1-[(3S,6R)-6-methyl-3-propan-2-ylcyclohexen-1-yl]but-3-yn-2-yl] acetate has a molecular weight of 248.37 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(3S,6R)-6-methyl-3-propan-2-ylcyclohexen-1-yl]but-3-yn-2-yl] acetate is sourced from PubChem (CID 11593983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).