cis-(1S,3R)-1-ethoxy-3-pentylcyclohexane

C13H26O — CID 101096763

IUPACcis-(1S,3R)-1-ethoxy-3-pentylcyclohexane
SMILESCCCCC[C@@H]1CCC[C@H](OCC)C1
InChIInChI=1S/C13H26O/c1-3-5-6-8-12-9-7-10-13(11-12)14-4-2/h12-13H,3-11H2,1-2H3/t12-,13+/m1/s1
InChIKeySVRNIISEDZTMSR-OLZOCXBDSA-N
MW198.35 g/mol
LogP4.16
Rot. Bonds6

About cis-(1S,3R)-1-ethoxy-3-pentylcyclohexane

cis-(1S,3R)-1-ethoxy-3-pentylcyclohexane (PubChem CID 101096763) has the molecular formula C13H26O and a molecular weight of 198.35 g/mol. Its IUPAC name is cis-(1S,3R)-1-ethoxy-3-pentylcyclohexane.

Molecular Properties

Compound Namecis-(1S,3R)-1-ethoxy-3-pentylcyclohexane
PubChem CID101096763
Molecular FormulaC13H26O
Molecular Weight198.35 g/mol
Exact Mass198.20
IUPAC Namecis-(1S,3R)-1-ethoxy-3-pentylcyclohexane
SMILESCCCCC[C@@H]1CCC[C@H](OCC)C1
InChIInChI=1S/C13H26O/c1-3-5-6-8-12-9-7-10-13(11-12)14-4-2/h12-13H,3-11H2,1-2H3/t12-,13+/m1/s1
InChIKeySVRNIISEDZTMSR-OLZOCXBDSA-N
XLogP4.16
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.35
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,3-diheptylcyclohexane
CID 19973333
1,3-dipentylcyclohexane
CID 54105663
(3S)-1-ethoxy-3-ethylcyclohexane
CID 144585145
3-heptylcyclohexan-1-ol
CID 64515801
1-butyl-3-(3-pentoxycyclohexyl)cyclohexane
CID 70406034
1-methyl-3-octadecylcyclohexane
CID 175465709
1-methyl-3-octylcyclohexane
CID 54298070
cis-(1S,3S)-1-ethoxy-3-(2-methylpropyl)cyclohexane
CID 10261806
2-[[3-[(7E)-pentadeca-7,9-dienyl]cyclohexyl]oxymethyl]oxirane
CID 153467711
(3-decylcyclohexyl) 2-methylprop-2-enoate
CID 141237299
3-hexylcyclohexane-1-carboxylic acid
CID 66817282
tetradecylcycloundecane
CID 169026040

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-1-ethoxy-3-pentylcyclohexane?
The IUPAC name of cis-(1S,3R)-1-ethoxy-3-pentylcyclohexane (CID 101096763) is cis-(1S,3R)-1-ethoxy-3-pentylcyclohexane.
What is the SMILES notation for cis-(1S,3R)-1-ethoxy-3-pentylcyclohexane?
The canonical SMILES for cis-(1S,3R)-1-ethoxy-3-pentylcyclohexane is CCCCC[C@@H]1CCC[C@H](OCC)C1.
What is the InChIKey of cis-(1S,3R)-1-ethoxy-3-pentylcyclohexane?
The InChIKey is SVRNIISEDZTMSR-OLZOCXBDSA-N. The full InChI is InChI=1S/C13H26O/c1-3-5-6-8-12-9-7-10-13(11-12)14-4-2/h12-13H,3-11H2,1-2H3/t12-,13+/m1/s1.
What are the key properties of cis-(1S,3R)-1-ethoxy-3-pentylcyclohexane?
cis-(1S,3R)-1-ethoxy-3-pentylcyclohexane has a molecular weight of 198.35 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-1-ethoxy-3-pentylcyclohexane is sourced from PubChem (CID 101096763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).