[(1S,4S,5Z,7S)-4-hydroxy-4-methyl-10-methylidene-7-propan-2-ylcyclodec-5-en-1-yl] acetate

C17H28O3 — CID 163191184

IUPAC[(1S,4S,5Z,7S)-4-hydroxy-4-methyl-10-methylidene-7-propan-2-ylcyclodec-5-en-1-yl] acetate
SMILESC=C1CC[C@@H](C(C)C)/C=C\[C@@](C)(O)CC[C@@H]1OC(C)=O
InChIInChI=1S/C17H28O3/c1-12(2)15-7-6-13(3)16(20-14(4)18)9-11-17(5,19)10-8-15/h8,10,12,15-16,19H,3,6-7,9,11H2,1-2,4-5H3/b10-8-/t15-,16+,17-/m1/s1
InChIKeyMHWXPQSOABPGAA-UHJSDWAESA-N
MW280.41 g/mol
LogP3.63
Rot. Bonds2

About [(1S,4S,5Z,7S)-4-hydroxy-4-methyl-10-methylidene-7-propan-2-ylcyclodec-5-en-1-yl] acetate

[(1S,4S,5Z,7S)-4-hydroxy-4-methyl-10-methylidene-7-propan-2-ylcyclodec-5-en-1-yl] acetate (PubChem CID 163191184) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is [(1S,4S,5Z,7S)-4-hydroxy-4-methyl-10-methylidene-7-propan-2-ylcyclodec-5-en-1-yl] acetate.

Molecular Properties

Compound Name[(1S,4S,5Z,7S)-4-hydroxy-4-methyl-10-methylidene-7-propan-2-ylcyclodec-5-en-1-yl] acetate
PubChem CID163191184
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Name[(1S,4S,5Z,7S)-4-hydroxy-4-methyl-10-methylidene-7-propan-2-ylcyclodec-5-en-1-yl] acetate
SMILESC=C1CC[C@@H](C(C)C)/C=C\[C@@](C)(O)CC[C@@H]1OC(C)=O
InChIInChI=1S/C17H28O3/c1-12(2)15-7-6-13(3)16(20-14(4)18)9-11-17(5,19)10-8-15/h8,10,12,15-16,19H,3,6-7,9,11H2,1-2,4-5H3/b10-8-/t15-,16+,17-/m1/s1
InChIKeyMHWXPQSOABPGAA-UHJSDWAESA-N
XLogP3.63
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,4S,5Z,7S)-4-hydroxy-4-methyl-10-methylidene-7-propan-2-ylcyclodec-5-en-1-yl] acetate?
The IUPAC name of [(1S,4S,5Z,7S)-4-hydroxy-4-methyl-10-methylidene-7-propan-2-ylcyclodec-5-en-1-yl] acetate (CID 163191184) is [(1S,4S,5Z,7S)-4-hydroxy-4-methyl-10-methylidene-7-propan-2-ylcyclodec-5-en-1-yl] acetate.
What is the SMILES notation for [(1S,4S,5Z,7S)-4-hydroxy-4-methyl-10-methylidene-7-propan-2-ylcyclodec-5-en-1-yl] acetate?
The canonical SMILES for [(1S,4S,5Z,7S)-4-hydroxy-4-methyl-10-methylidene-7-propan-2-ylcyclodec-5-en-1-yl] acetate is C=C1CC[C@@H](C(C)C)/C=C\[C@@](C)(O)CC[C@@H]1OC(C)=O.
What is the InChIKey of [(1S,4S,5Z,7S)-4-hydroxy-4-methyl-10-methylidene-7-propan-2-ylcyclodec-5-en-1-yl] acetate?
The InChIKey is MHWXPQSOABPGAA-UHJSDWAESA-N. The full InChI is InChI=1S/C17H28O3/c1-12(2)15-7-6-13(3)16(20-14(4)18)9-11-17(5,19)10-8-15/h8,10,12,15-16,19H,3,6-7,9,11H2,1-2,4-5H3/b10-8-/t15-,16+,17-/m1/s1.
What are the key properties of [(1S,4S,5Z,7S)-4-hydroxy-4-methyl-10-methylidene-7-propan-2-ylcyclodec-5-en-1-yl] acetate?
[(1S,4S,5Z,7S)-4-hydroxy-4-methyl-10-methylidene-7-propan-2-ylcyclodec-5-en-1-yl] acetate has a molecular weight of 280.41 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,5Z,7S)-4-hydroxy-4-methyl-10-methylidene-7-propan-2-ylcyclodec-5-en-1-yl] acetate is sourced from PubChem (CID 163191184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).