2-[(4E)-9-methoxy-4,8-dimethylcyclodec-4-en-1-yl]prop-2-enal

C16H26O2 — CID 166785348

IUPAC2-[(4E)-9-methoxy-4,8-dimethylcyclodec-4-en-1-yl]prop-2-enal
SMILESC=C(C=O)C1CC/C(C)=C/CCC(C)C(OC)C1
InChIInChI=1S/C16H26O2/c1-12-6-5-7-13(2)16(18-4)10-15(9-8-12)14(3)11-17/h6,11,13,15-16H,3,5,7-10H2,1-2,4H3/b12-6+
InChIKeySQISKKFZFXOZFF-WUXMJOGZSA-N
MW250.38 g/mol
LogP3.92
Rot. Bonds3

About 2-[(4E)-9-methoxy-4,8-dimethylcyclodec-4-en-1-yl]prop-2-enal

2-[(4E)-9-methoxy-4,8-dimethylcyclodec-4-en-1-yl]prop-2-enal (PubChem CID 166785348) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is 2-[(4E)-9-methoxy-4,8-dimethylcyclodec-4-en-1-yl]prop-2-enal.

Molecular Properties

Compound Name2-[(4E)-9-methoxy-4,8-dimethylcyclodec-4-en-1-yl]prop-2-enal
PubChem CID166785348
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name2-[(4E)-9-methoxy-4,8-dimethylcyclodec-4-en-1-yl]prop-2-enal
SMILESC=C(C=O)C1CC/C(C)=C/CCC(C)C(OC)C1
InChIInChI=1S/C16H26O2/c1-12-6-5-7-13(2)16(18-4)10-15(9-8-12)14(3)11-17/h6,11,13,15-16H,3,5,7-10H2,1-2,4H3/b12-6+
InChIKeySQISKKFZFXOZFF-WUXMJOGZSA-N
XLogP3.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4E)-9-methoxy-4,8-dimethylcyclodec-4-en-1-yl]prop-2-enal?
The IUPAC name of 2-[(4E)-9-methoxy-4,8-dimethylcyclodec-4-en-1-yl]prop-2-enal (CID 166785348) is 2-[(4E)-9-methoxy-4,8-dimethylcyclodec-4-en-1-yl]prop-2-enal.
What is the SMILES notation for 2-[(4E)-9-methoxy-4,8-dimethylcyclodec-4-en-1-yl]prop-2-enal?
The canonical SMILES for 2-[(4E)-9-methoxy-4,8-dimethylcyclodec-4-en-1-yl]prop-2-enal is C=C(C=O)C1CC/C(C)=C/CCC(C)C(OC)C1.
What is the InChIKey of 2-[(4E)-9-methoxy-4,8-dimethylcyclodec-4-en-1-yl]prop-2-enal?
The InChIKey is SQISKKFZFXOZFF-WUXMJOGZSA-N. The full InChI is InChI=1S/C16H26O2/c1-12-6-5-7-13(2)16(18-4)10-15(9-8-12)14(3)11-17/h6,11,13,15-16H,3,5,7-10H2,1-2,4H3/b12-6+.
What are the key properties of 2-[(4E)-9-methoxy-4,8-dimethylcyclodec-4-en-1-yl]prop-2-enal?
2-[(4E)-9-methoxy-4,8-dimethylcyclodec-4-en-1-yl]prop-2-enal has a molecular weight of 250.38 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4E)-9-methoxy-4,8-dimethylcyclodec-4-en-1-yl]prop-2-enal is sourced from PubChem (CID 166785348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).