acetaldehyde;ethane;(1-methoxy-2-methylheptyl)cycloheptane

C20H42O2 — CID 144942769

IUPACacetaldehyde;ethane;(1-methoxy-2-methylheptyl)cycloheptane
SMILESCC.CC=O.CCCCCC(C)C(OC)C1CCCCCC1
InChIInChI=1S/C16H32O.C2H4O.C2H6/c1-4-5-8-11-14(2)16(17-3)15-12-9-6-7-10-13-15;1-2-3;1-2/h14-16H,4-13H2,1-3H3;2H,1H3;1-2H3
InChIKeySOLBGNPAFGRWPE-UHFFFAOYSA-N
MW314.55 g/mol
LogP6.42
Rot. Bonds7

About acetaldehyde;ethane;(1-methoxy-2-methylheptyl)cycloheptane

acetaldehyde;ethane;(1-methoxy-2-methylheptyl)cycloheptane (PubChem CID 144942769) has the molecular formula C20H42O2 and a molecular weight of 314.55 g/mol. Its IUPAC name is acetaldehyde;ethane;(1-methoxy-2-methylheptyl)cycloheptane.

Molecular Properties

Compound Nameacetaldehyde;ethane;(1-methoxy-2-methylheptyl)cycloheptane
PubChem CID144942769
Molecular FormulaC20H42O2
Molecular Weight314.55 g/mol
Exact Mass314.32
IUPAC Nameacetaldehyde;ethane;(1-methoxy-2-methylheptyl)cycloheptane
SMILESCC.CC=O.CCCCCC(C)C(OC)C1CCCCCC1
InChIInChI=1S/C16H32O.C2H4O.C2H6/c1-4-5-8-11-14(2)16(17-3)15-12-9-6-7-10-13-15;1-2-3;1-2/h14-16H,4-13H2,1-3H3;2H,1H3;1-2H3
InChIKeySOLBGNPAFGRWPE-UHFFFAOYSA-N
XLogP6.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.55
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-cyclohexyl-1-methoxydodecan-2-ol
CID 116756363
1-cyclohexyl-1-methoxynonan-2-ol
CID 14761900
(1-cyclohexyl-1-methoxynonan-2-yl)hydrazine
CID 105278607
4,5-dimethyldecan-3-ylcyclopentane
CID 167499527
(1S,2R)-1-cyclohexyl-2-(dimethoxymethyl)heptan-1-ol
CID 101356312
tris(1-cyclohexylhexadecyl) phosphate
CID 88626297
1-cyclohexyl-N-ethyl-1-methoxy-3-methylhexan-2-amine
CID 114013848
2-methyloctan-3-ylcycloheptane
CID 123273196
1-cyclopropyl-1-methoxydodecan-2-ol
CID 116712498
1-(dimethoxymethoxy)nonylcyclohexane
CID 151905093
hexadecan-8-ylcyclohexane
CID 91510029
1-cycloheptyldecylcycloheptane
CID 20559033

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;ethane;(1-methoxy-2-methylheptyl)cycloheptane?
The IUPAC name of acetaldehyde;ethane;(1-methoxy-2-methylheptyl)cycloheptane (CID 144942769) is acetaldehyde;ethane;(1-methoxy-2-methylheptyl)cycloheptane.
What is the SMILES notation for acetaldehyde;ethane;(1-methoxy-2-methylheptyl)cycloheptane?
The canonical SMILES for acetaldehyde;ethane;(1-methoxy-2-methylheptyl)cycloheptane is CC.CC=O.CCCCCC(C)C(OC)C1CCCCCC1.
What is the InChIKey of acetaldehyde;ethane;(1-methoxy-2-methylheptyl)cycloheptane?
The InChIKey is SOLBGNPAFGRWPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O.C2H4O.C2H6/c1-4-5-8-11-14(2)16(17-3)15-12-9-6-7-10-13-15;1-2-3;1-2/h14-16H,4-13H2,1-3H3;2H,1H3;1-2H3.
What are the key properties of acetaldehyde;ethane;(1-methoxy-2-methylheptyl)cycloheptane?
acetaldehyde;ethane;(1-methoxy-2-methylheptyl)cycloheptane has a molecular weight of 314.55 g/mol, XLogP of 6.42, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;ethane;(1-methoxy-2-methylheptyl)cycloheptane is sourced from PubChem (CID 144942769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).