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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Related Compounds

Knightal
CID 44480982
(1S,4Z,8E,10E,14S)-8,14-dimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,8,10-triene-4-carbaldehyde
CID 155539510
2-[(1R,3S,6E,10E,14R)-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-3-yl]prop-2-enal
CID 10638117
(1R,3R,6Z,10E,14R)-6,10,14-trimethyl-3-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-5-one
CID 5472849
(1R,3S,6Z,11E,15S)-6,11,15-trimethyl-3-prop-1-en-2-yl-16-oxabicyclo[13.1.0]hexadeca-6,11-dien-5-one
CID 54580367
(1R,3S,14S)-6,10,14-trimethyl-3-(prop-1-en-2-yl)-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-5-one
CID 54586240
(1R,4E,7R,10E,14R)-10,14-dimethyl-6-oxo-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-diene-4-carbaldehyde
CID 71508876
(1S,4E,7S,10E,14S)-10,14-dimethyl-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-diene-4-carbaldehyde
CID 45029423
2-[(1S,6S)-6-ethenyl-2-(2-methoxypropyl)-6-methylcyclohex-2-en-1-yl]prop-2-enal
CID 122363573
(1R,7R,10E,14R)-10,14-dimethyl-6-oxo-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-diene-4-carbaldehyde
CID 172021268
2-[(1R,6R)-6-ethenyl-2-(2-methoxypropyl)-6-methylcyclohex-2-en-1-yl]prop-2-enal
CID 10538538
(6Z)-6,10-dimethyl-11-oxabicyclo[8.1.0]undec-6-en-5-one
CID 131850593

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).