cis-(2S,3S)-2-[(E,7S)-4,7-dimethyldec-3-en-9-ynyl]-3-ethynyl-2-methylcyclopentan-1-one

C20H28O — CID 134864076

IUPACcis-(2S,3S)-2-[(E,7S)-4,7-dimethyldec-3-en-9-ynyl]-3-ethynyl-2-methylcyclopentan-1-one
SMILESC#CC[C@@H](C)CC/C(C)=C/CC[C@]1(C)C(=O)CC[C@H]1C#C
InChIInChI=1S/C20H28O/c1-6-9-16(3)11-12-17(4)10-8-15-20(5)18(7-2)13-14-19(20)21/h1-2,10,16,18H,8-9,11-15H2,3-5H3/b17-10+/t16-,18-,20+/m1/s1
InChIKeyRMBREMZBWRQRSG-QKPHWVQWSA-N
MW284.44 g/mol
LogP4.77
Rot. Bonds7

About cis-(2S,3S)-2-[(E,7S)-4,7-dimethyldec-3-en-9-ynyl]-3-ethynyl-2-methylcyclopentan-1-one

cis-(2S,3S)-2-[(E,7S)-4,7-dimethyldec-3-en-9-ynyl]-3-ethynyl-2-methylcyclopentan-1-one (PubChem CID 134864076) has the molecular formula C20H28O and a molecular weight of 284.44 g/mol. Its IUPAC name is cis-(2S,3S)-2-[(E,7S)-4,7-dimethyldec-3-en-9-ynyl]-3-ethynyl-2-methylcyclopentan-1-one.

Molecular Properties

Compound Namecis-(2S,3S)-2-[(E,7S)-4,7-dimethyldec-3-en-9-ynyl]-3-ethynyl-2-methylcyclopentan-1-one
PubChem CID134864076
Molecular FormulaC20H28O
Molecular Weight284.44 g/mol
Exact Mass284.21
IUPAC Namecis-(2S,3S)-2-[(E,7S)-4,7-dimethyldec-3-en-9-ynyl]-3-ethynyl-2-methylcyclopentan-1-one
SMILESC#CC[C@@H](C)CC/C(C)=C/CC[C@]1(C)C(=O)CC[C@H]1C#C
InChIInChI=1S/C20H28O/c1-6-9-16(3)11-12-17(4)10-8-15-20(5)18(7-2)13-14-19(20)21/h1-2,10,16,18H,8-9,11-15H2,3-5H3/b17-10+/t16-,18-,20+/m1/s1
InChIKeyRMBREMZBWRQRSG-QKPHWVQWSA-N
XLogP4.77
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.44
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 cis-(2S,3S)-2-[(E,7S)-4,7-dimethyldec-3-en-9-ynyl]-3-ethynyl-2-methylcyclopentan-1-one?
The IUPAC name of cis-(2S,3S)-2-[(E,7S)-4,7-dimethyldec-3-en-9-ynyl]-3-ethynyl-2-methylcyclopentan-1-one (CID 134864076) is cis-(2S,3S)-2-[(E,7S)-4,7-dimethyldec-3-en-9-ynyl]-3-ethynyl-2-methylcyclopentan-1-one.
What is the SMILES notation for cis-(2S,3S)-2-[(E,7S)-4,7-dimethyldec-3-en-9-ynyl]-3-ethynyl-2-methylcyclopentan-1-one?
The canonical SMILES for cis-(2S,3S)-2-[(E,7S)-4,7-dimethyldec-3-en-9-ynyl]-3-ethynyl-2-methylcyclopentan-1-one is C#CC[C@@H](C)CC/C(C)=C/CC[C@]1(C)C(=O)CC[C@H]1C#C.
What is the InChIKey of cis-(2S,3S)-2-[(E,7S)-4,7-dimethyldec-3-en-9-ynyl]-3-ethynyl-2-methylcyclopentan-1-one?
The InChIKey is RMBREMZBWRQRSG-QKPHWVQWSA-N. The full InChI is InChI=1S/C20H28O/c1-6-9-16(3)11-12-17(4)10-8-15-20(5)18(7-2)13-14-19(20)21/h1-2,10,16,18H,8-9,11-15H2,3-5H3/b17-10+/t16-,18-,20+/m1/s1.
What are the key properties of cis-(2S,3S)-2-[(E,7S)-4,7-dimethyldec-3-en-9-ynyl]-3-ethynyl-2-methylcyclopentan-1-one?
cis-(2S,3S)-2-[(E,7S)-4,7-dimethyldec-3-en-9-ynyl]-3-ethynyl-2-methylcyclopentan-1-one has a molecular weight of 284.44 g/mol, XLogP of 4.77, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2S,3S)-2-[(E,7S)-4,7-dimethyldec-3-en-9-ynyl]-3-ethynyl-2-methylcyclopentan-1-one is sourced from PubChem (CID 134864076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).