(2S,6S)-2-pentyl-6-prop-2-enyloxane

C13H24O — CID 10512105

IUPAC(2S,6S)-2-pentyl-6-prop-2-enyloxane
SMILESC=CC[C@@H]1CCC[C@H](CCCCC)O1
InChIInChI=1S/C13H24O/c1-3-5-6-9-13-11-7-10-12(14-13)8-4-2/h4,12-13H,2-3,5-11H2,1H3/t12-,13+/m1/s1
InChIKeyBQQCOGDPNICMGD-OLZOCXBDSA-N
MW196.33 g/mol
LogP4.08
Rot. Bonds6

About (2S,6S)-2-pentyl-6-prop-2-enyloxane

(2S,6S)-2-pentyl-6-prop-2-enyloxane (PubChem CID 10512105) has the molecular formula C13H24O and a molecular weight of 196.33 g/mol. Its IUPAC name is (2S,6S)-2-pentyl-6-prop-2-enyloxane.

Molecular Properties

Compound Name(2S,6S)-2-pentyl-6-prop-2-enyloxane
PubChem CID10512105
Molecular FormulaC13H24O
Molecular Weight196.33 g/mol
Exact Mass196.18
IUPAC Name(2S,6S)-2-pentyl-6-prop-2-enyloxane
SMILESC=CC[C@@H]1CCC[C@H](CCCCC)O1
InChIInChI=1S/C13H24O/c1-3-5-6-9-13-11-7-10-12(14-13)8-4-2/h4,12-13H,2-3,5-11H2,1H3/t12-,13+/m1/s1
InChIKeyBQQCOGDPNICMGD-OLZOCXBDSA-N
XLogP4.08
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.33
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,6S)-2-pentyl-6-prop-2-enyloxane?
The IUPAC name of (2S,6S)-2-pentyl-6-prop-2-enyloxane (CID 10512105) is (2S,6S)-2-pentyl-6-prop-2-enyloxane.
What is the SMILES notation for (2S,6S)-2-pentyl-6-prop-2-enyloxane?
The canonical SMILES for (2S,6S)-2-pentyl-6-prop-2-enyloxane is C=CC[C@@H]1CCC[C@H](CCCCC)O1.
What is the InChIKey of (2S,6S)-2-pentyl-6-prop-2-enyloxane?
The InChIKey is BQQCOGDPNICMGD-OLZOCXBDSA-N. The full InChI is InChI=1S/C13H24O/c1-3-5-6-9-13-11-7-10-12(14-13)8-4-2/h4,12-13H,2-3,5-11H2,1H3/t12-,13+/m1/s1.
What are the key properties of (2S,6S)-2-pentyl-6-prop-2-enyloxane?
(2S,6S)-2-pentyl-6-prop-2-enyloxane has a molecular weight of 196.33 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-2-pentyl-6-prop-2-enyloxane is sourced from PubChem (CID 10512105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).