(1S)-1-(1-butoxyethenyl)-1,2-dimethylcyclohexane

C14H26O — CID 67991722

IUPAC(1S)-1-(1-butoxyethenyl)-1,2-dimethylcyclohexane
SMILESC=C(OCCCC)[C@@]1(C)CCCCC1C
InChIInChI=1S/C14H26O/c1-5-6-11-15-13(3)14(4)10-8-7-9-12(14)2/h12H,3,5-11H2,1-2,4H3/t12?,14-/m0/s1
InChIKeyJPTIOKMAAGBQRI-PYMCNQPYSA-N
MW210.36 g/mol
LogP4.53
Rot. Bonds5

About (1S)-1-(1-butoxyethenyl)-1,2-dimethylcyclohexane

(1S)-1-(1-butoxyethenyl)-1,2-dimethylcyclohexane (PubChem CID 67991722) has the molecular formula C14H26O and a molecular weight of 210.36 g/mol. Its IUPAC name is (1S)-1-(1-butoxyethenyl)-1,2-dimethylcyclohexane.

Molecular Properties

Compound Name(1S)-1-(1-butoxyethenyl)-1,2-dimethylcyclohexane
PubChem CID67991722
Molecular FormulaC14H26O
Molecular Weight210.36 g/mol
Exact Mass210.20
IUPAC Name(1S)-1-(1-butoxyethenyl)-1,2-dimethylcyclohexane
SMILESC=C(OCCCC)[C@@]1(C)CCCCC1C
InChIInChI=1S/C14H26O/c1-5-6-11-15-13(3)14(4)10-8-7-9-12(14)2/h12H,3,5-11H2,1-2,4H3/t12?,14-/m0/s1
InChIKeyJPTIOKMAAGBQRI-PYMCNQPYSA-N
XLogP4.53
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.36
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(1-butoxyethenyl)-1,2-dimethylcyclohexane?
The IUPAC name of (1S)-1-(1-butoxyethenyl)-1,2-dimethylcyclohexane (CID 67991722) is (1S)-1-(1-butoxyethenyl)-1,2-dimethylcyclohexane.
What is the SMILES notation for (1S)-1-(1-butoxyethenyl)-1,2-dimethylcyclohexane?
The canonical SMILES for (1S)-1-(1-butoxyethenyl)-1,2-dimethylcyclohexane is C=C(OCCCC)[C@@]1(C)CCCCC1C.
What is the InChIKey of (1S)-1-(1-butoxyethenyl)-1,2-dimethylcyclohexane?
The InChIKey is JPTIOKMAAGBQRI-PYMCNQPYSA-N. The full InChI is InChI=1S/C14H26O/c1-5-6-11-15-13(3)14(4)10-8-7-9-12(14)2/h12H,3,5-11H2,1-2,4H3/t12?,14-/m0/s1.
What are the key properties of (1S)-1-(1-butoxyethenyl)-1,2-dimethylcyclohexane?
(1S)-1-(1-butoxyethenyl)-1,2-dimethylcyclohexane has a molecular weight of 210.36 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(1-butoxyethenyl)-1,2-dimethylcyclohexane is sourced from PubChem (CID 67991722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).