5-(2-ethoxyheptoxymethyl)cyclohexa-1,3-diene

C16H28O2 — CID 145008773

IUPAC5-(2-ethoxyheptoxymethyl)cyclohexa-1,3-diene
SMILESCCCCCC(COCC1C=CC=CC1)OCC
InChIInChI=1S/C16H28O2/c1-3-5-7-12-16(18-4-2)14-17-13-15-10-8-6-9-11-15/h6,8-10,15-16H,3-5,7,11-14H2,1-2H3
InChIKeyBPCGKMAPKKTHDX-UHFFFAOYSA-N
MW252.40 g/mol
LogP4.12
Rot. Bonds10

About 5-(2-ethoxyheptoxymethyl)cyclohexa-1,3-diene

5-(2-ethoxyheptoxymethyl)cyclohexa-1,3-diene (PubChem CID 145008773) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is 5-(2-ethoxyheptoxymethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name5-(2-ethoxyheptoxymethyl)cyclohexa-1,3-diene
PubChem CID145008773
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Name5-(2-ethoxyheptoxymethyl)cyclohexa-1,3-diene
SMILESCCCCCC(COCC1C=CC=CC1)OCC
InChIInChI=1S/C16H28O2/c1-3-5-7-12-16(18-4-2)14-17-13-15-10-8-6-9-11-15/h6,8-10,15-16H,3-5,7,11-14H2,1-2H3
InChIKeyBPCGKMAPKKTHDX-UHFFFAOYSA-N
XLogP4.12
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(ethoxymethyl)cyclohexa-1,3-diene
CID 23229072
9-ethoxyoctadecane
CID 87148376
5-(3-methylheptyl)cyclohexa-1,3-diene
CID 23281661
cyclohexa-2,4-dien-1-ylmethoxy(methoxy)methanol
CID 123894512
5-ethoxynonane
CID 91187482
1,4-diethoxydecane
CID 140997951
2-(cyclohexa-2,4-dien-1-ylmethoxy)ethyl-trimethylsilane
CID 141048919
5-propylcyclohexa-1,3-diene
CID 13212987
2-ethoxy-1-iododecane
CID 13149348
2-ethoxyoctyl hydrogen carbonate
CID 139923121
2-[1-(oxiran-2-ylmethoxy)hexan-2-yloxymethyl]oxirane
CID 71413330
3-(5-ethoxyheptyl)cyclopentene
CID 160888931

Frequently Asked Questions

What is the IUPAC name of 5-(2-ethoxyheptoxymethyl)cyclohexa-1,3-diene?
The IUPAC name of 5-(2-ethoxyheptoxymethyl)cyclohexa-1,3-diene (CID 145008773) is 5-(2-ethoxyheptoxymethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 5-(2-ethoxyheptoxymethyl)cyclohexa-1,3-diene?
The canonical SMILES for 5-(2-ethoxyheptoxymethyl)cyclohexa-1,3-diene is CCCCCC(COCC1C=CC=CC1)OCC.
What is the InChIKey of 5-(2-ethoxyheptoxymethyl)cyclohexa-1,3-diene?
The InChIKey is BPCGKMAPKKTHDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O2/c1-3-5-7-12-16(18-4-2)14-17-13-15-10-8-6-9-11-15/h6,8-10,15-16H,3-5,7,11-14H2,1-2H3.
What are the key properties of 5-(2-ethoxyheptoxymethyl)cyclohexa-1,3-diene?
5-(2-ethoxyheptoxymethyl)cyclohexa-1,3-diene has a molecular weight of 252.40 g/mol, XLogP of 4.12, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethoxyheptoxymethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 145008773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).