[(1R,4R,5R)-4-acetyloxy-6-methylidene-5-prop-1-en-2-ylcyclohex-2-en-1-yl] 2-methylpropanoate

C16H22O4 — CID 162901013

IUPAC[(1R,4R,5R)-4-acetyloxy-6-methylidene-5-prop-1-en-2-ylcyclohex-2-en-1-yl] 2-methylpropanoate
SMILESC=C(C)[C@@H]1C(=C)[C@H](OC(=O)C(C)C)C=C[C@H]1OC(C)=O
InChIInChI=1S/C16H22O4/c1-9(2)15-11(5)13(20-16(18)10(3)4)7-8-14(15)19-12(6)17/h7-8,10,13-15H,1,5H2,2-4,6H3/t13-,14-,15-/m1/s1
InChIKeyKGUMESDMUMWGCF-RBSFLKMASA-N
MW278.35 g/mol
LogP2.80
Rot. Bonds4

About [(1R,4R,5R)-4-acetyloxy-6-methylidene-5-prop-1-en-2-ylcyclohex-2-en-1-yl] 2-methylpropanoate

[(1R,4R,5R)-4-acetyloxy-6-methylidene-5-prop-1-en-2-ylcyclohex-2-en-1-yl] 2-methylpropanoate (PubChem CID 162901013) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is [(1R,4R,5R)-4-acetyloxy-6-methylidene-5-prop-1-en-2-ylcyclohex-2-en-1-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(1R,4R,5R)-4-acetyloxy-6-methylidene-5-prop-1-en-2-ylcyclohex-2-en-1-yl] 2-methylpropanoate
PubChem CID162901013
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name[(1R,4R,5R)-4-acetyloxy-6-methylidene-5-prop-1-en-2-ylcyclohex-2-en-1-yl] 2-methylpropanoate
SMILESC=C(C)[C@@H]1C(=C)[C@H](OC(=O)C(C)C)C=C[C@H]1OC(C)=O
InChIInChI=1S/C16H22O4/c1-9(2)15-11(5)13(20-16(18)10(3)4)7-8-14(15)19-12(6)17/h7-8,10,13-15H,1,5H2,2-4,6H3/t13-,14-,15-/m1/s1
InChIKeyKGUMESDMUMWGCF-RBSFLKMASA-N
XLogP2.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [(1R,4R,5R)-4-acetyloxy-6-methylidene-5-prop-1-en-2-ylcyclohex-2-en-1-yl] 2-methylpropanoate?
The IUPAC name of [(1R,4R,5R)-4-acetyloxy-6-methylidene-5-prop-1-en-2-ylcyclohex-2-en-1-yl] 2-methylpropanoate (CID 162901013) is [(1R,4R,5R)-4-acetyloxy-6-methylidene-5-prop-1-en-2-ylcyclohex-2-en-1-yl] 2-methylpropanoate.
What is the SMILES notation for [(1R,4R,5R)-4-acetyloxy-6-methylidene-5-prop-1-en-2-ylcyclohex-2-en-1-yl] 2-methylpropanoate?
The canonical SMILES for [(1R,4R,5R)-4-acetyloxy-6-methylidene-5-prop-1-en-2-ylcyclohex-2-en-1-yl] 2-methylpropanoate is C=C(C)[C@@H]1C(=C)[C@H](OC(=O)C(C)C)C=C[C@H]1OC(C)=O.
What is the InChIKey of [(1R,4R,5R)-4-acetyloxy-6-methylidene-5-prop-1-en-2-ylcyclohex-2-en-1-yl] 2-methylpropanoate?
The InChIKey is KGUMESDMUMWGCF-RBSFLKMASA-N. The full InChI is InChI=1S/C16H22O4/c1-9(2)15-11(5)13(20-16(18)10(3)4)7-8-14(15)19-12(6)17/h7-8,10,13-15H,1,5H2,2-4,6H3/t13-,14-,15-/m1/s1.
What are the key properties of [(1R,4R,5R)-4-acetyloxy-6-methylidene-5-prop-1-en-2-ylcyclohex-2-en-1-yl] 2-methylpropanoate?
[(1R,4R,5R)-4-acetyloxy-6-methylidene-5-prop-1-en-2-ylcyclohex-2-en-1-yl] 2-methylpropanoate has a molecular weight of 278.35 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R,5R)-4-acetyloxy-6-methylidene-5-prop-1-en-2-ylcyclohex-2-en-1-yl] 2-methylpropanoate is sourced from PubChem (CID 162901013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).