[(3R,4E)-6-methyl-3-propan-2-ylhepta-4,6-dienyl] acetate

C13H22O2 — CID 45141058

IUPAC[(3R,4E)-6-methyl-3-propan-2-ylhepta-4,6-dienyl] acetate
SMILESC=C(C)/C=C/C(CCOC(C)=O)C(C)C
InChIInChI=1S/C13H22O2/c1-10(2)6-7-13(11(3)4)8-9-15-12(5)14/h6-7,11,13H,1,8-9H2,2-5H3/b7-6+
InChIKeyYCDKUGCYKSJDOM-VOTSOKGWSA-N
MW210.32 g/mol
LogP3.34
Rot. Bonds6

About [(3R,4E)-6-methyl-3-propan-2-ylhepta-4,6-dienyl] acetate

[(3R,4E)-6-methyl-3-propan-2-ylhepta-4,6-dienyl] acetate (PubChem CID 45141058) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is [(3R,4E)-6-methyl-3-propan-2-ylhepta-4,6-dienyl] acetate.

Molecular Properties

Compound Name[(3R,4E)-6-methyl-3-propan-2-ylhepta-4,6-dienyl] acetate
PubChem CID45141058
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name[(3R,4E)-6-methyl-3-propan-2-ylhepta-4,6-dienyl] acetate
SMILESC=C(C)/C=C/C(CCOC(C)=O)C(C)C
InChIInChI=1S/C13H22O2/c1-10(2)6-7-13(11(3)4)8-9-15-12(5)14/h6-7,11,13H,1,8-9H2,2-5H3/b7-6+
InChIKeyYCDKUGCYKSJDOM-VOTSOKGWSA-N
XLogP3.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R,4E)-6-methyl-3-propan-2-ylhepta-4,6-dienyl] acetate?
The IUPAC name of [(3R,4E)-6-methyl-3-propan-2-ylhepta-4,6-dienyl] acetate (CID 45141058) is [(3R,4E)-6-methyl-3-propan-2-ylhepta-4,6-dienyl] acetate.
What is the SMILES notation for [(3R,4E)-6-methyl-3-propan-2-ylhepta-4,6-dienyl] acetate?
The canonical SMILES for [(3R,4E)-6-methyl-3-propan-2-ylhepta-4,6-dienyl] acetate is C=C(C)/C=C/C(CCOC(C)=O)C(C)C.
What is the InChIKey of [(3R,4E)-6-methyl-3-propan-2-ylhepta-4,6-dienyl] acetate?
The InChIKey is YCDKUGCYKSJDOM-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H22O2/c1-10(2)6-7-13(11(3)4)8-9-15-12(5)14/h6-7,11,13H,1,8-9H2,2-5H3/b7-6+.
What are the key properties of [(3R,4E)-6-methyl-3-propan-2-ylhepta-4,6-dienyl] acetate?
[(3R,4E)-6-methyl-3-propan-2-ylhepta-4,6-dienyl] acetate has a molecular weight of 210.32 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4E)-6-methyl-3-propan-2-ylhepta-4,6-dienyl] acetate is sourced from PubChem (CID 45141058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).