[(1R,2E,10R)-3-methyl-7-methylidene-6-oxo-10-propan-2-ylcyclodec-2-en-1-yl] acetate

C17H26O3 — CID 163049866

IUPAC[(1R,2E,10R)-3-methyl-7-methylidene-6-oxo-10-propan-2-ylcyclodec-2-en-1-yl] acetate
SMILESC=C1CC[C@H](C(C)C)[C@@H](OC(C)=O)/C=C(\C)CCC1=O
InChIInChI=1S/C17H26O3/c1-11(2)15-8-7-13(4)16(19)9-6-12(3)10-17(15)20-14(5)18/h10-11,15,17H,4,6-9H2,1-3,5H3/b12-10+/t15-,17+/m1/s1
InChIKeyAVAKLDDZTZIJEJ-LQIMAGMGSA-N
MW278.39 g/mol
LogP3.84
Rot. Bonds2

About [(1R,2E,10R)-3-methyl-7-methylidene-6-oxo-10-propan-2-ylcyclodec-2-en-1-yl] acetate

[(1R,2E,10R)-3-methyl-7-methylidene-6-oxo-10-propan-2-ylcyclodec-2-en-1-yl] acetate (PubChem CID 163049866) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is [(1R,2E,10R)-3-methyl-7-methylidene-6-oxo-10-propan-2-ylcyclodec-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1R,2E,10R)-3-methyl-7-methylidene-6-oxo-10-propan-2-ylcyclodec-2-en-1-yl] acetate
PubChem CID163049866
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name[(1R,2E,10R)-3-methyl-7-methylidene-6-oxo-10-propan-2-ylcyclodec-2-en-1-yl] acetate
SMILESC=C1CC[C@H](C(C)C)[C@@H](OC(C)=O)/C=C(\C)CCC1=O
InChIInChI=1S/C17H26O3/c1-11(2)15-8-7-13(4)16(19)9-6-12(3)10-17(15)20-14(5)18/h10-11,15,17H,4,6-9H2,1-3,5H3/b12-10+/t15-,17+/m1/s1
InChIKeyAVAKLDDZTZIJEJ-LQIMAGMGSA-N
XLogP3.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1R,2E,10R)-3-methyl-7-methylidene-6-oxo-10-propan-2-ylcyclodec-2-en-1-yl] acetate with MolForge

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Related Compounds

Costunolide
CID 5281437
Dehydroleucodine
CID 73440
(2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecen-1-yl hexadecanoate
CID 6437053
Sedanolide
CID 5018391
Tomentosin
CID 155173
7-Methyl-3-Methylidene-6-(3-Oxobutyl)-4,7,8,8A-Tetrahydro-3Ah-Cyclohepta(B)Furan-2-One
CID 540288
Cyclodeca(b)furan-2(3H)-one, 3a,4,5,8,9,11a-hexahydro-6,10-dimethyl-3-methylene-, (3aS-(3aR*,6E,10E,11aS*))-
CID 6436243
(6Z,10Z)-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
CID 5367559
6,10-Dimethyl-3-methylene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
CID 556919
(3S,3aS,6E,10E,11aS)-3,6,10-trimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
CID 6475829
(+)-Petasin
CID 5281526
Isopetasin
CID 5318627

Frequently Asked Questions

What is the IUPAC name of [(1R,2E,10R)-3-methyl-7-methylidene-6-oxo-10-propan-2-ylcyclodec-2-en-1-yl] acetate?
The IUPAC name of [(1R,2E,10R)-3-methyl-7-methylidene-6-oxo-10-propan-2-ylcyclodec-2-en-1-yl] acetate (CID 163049866) is [(1R,2E,10R)-3-methyl-7-methylidene-6-oxo-10-propan-2-ylcyclodec-2-en-1-yl] acetate.
What is the SMILES notation for [(1R,2E,10R)-3-methyl-7-methylidene-6-oxo-10-propan-2-ylcyclodec-2-en-1-yl] acetate?
The canonical SMILES for [(1R,2E,10R)-3-methyl-7-methylidene-6-oxo-10-propan-2-ylcyclodec-2-en-1-yl] acetate is C=C1CC[C@H](C(C)C)[C@@H](OC(C)=O)/C=C(\C)CCC1=O.
What is the InChIKey of [(1R,2E,10R)-3-methyl-7-methylidene-6-oxo-10-propan-2-ylcyclodec-2-en-1-yl] acetate?
The InChIKey is AVAKLDDZTZIJEJ-LQIMAGMGSA-N. The full InChI is InChI=1S/C17H26O3/c1-11(2)15-8-7-13(4)16(19)9-6-12(3)10-17(15)20-14(5)18/h10-11,15,17H,4,6-9H2,1-3,5H3/b12-10+/t15-,17+/m1/s1.
What are the key properties of [(1R,2E,10R)-3-methyl-7-methylidene-6-oxo-10-propan-2-ylcyclodec-2-en-1-yl] acetate?
[(1R,2E,10R)-3-methyl-7-methylidene-6-oxo-10-propan-2-ylcyclodec-2-en-1-yl] acetate has a molecular weight of 278.39 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2E,10R)-3-methyl-7-methylidene-6-oxo-10-propan-2-ylcyclodec-2-en-1-yl] acetate is sourced from PubChem (CID 163049866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).