(2S,3S)-3-[(E)-hex-1-enyl]-2-propan-2-yloxane

C14H26O — CID 10632276

IUPAC(2S,3S)-3-[(E)-hex-1-enyl]-2-propan-2-yloxane
SMILESCCCC/C=C/[C@@H]1CCCO[C@H]1C(C)C
InChIInChI=1S/C14H26O/c1-4-5-6-7-9-13-10-8-11-15-14(13)12(2)3/h7,9,12-14H,4-6,8,10-11H2,1-3H3/b9-7+/t13-,14+/m1/s1
InChIKeyRHQIYXXZCXJWFW-QPJKDDTCSA-N
MW210.36 g/mol
LogP4.18
Rot. Bonds5

About (2S,3S)-3-[(E)-hex-1-enyl]-2-propan-2-yloxane

(2S,3S)-3-[(E)-hex-1-enyl]-2-propan-2-yloxane (PubChem CID 10632276) has the molecular formula C14H26O and a molecular weight of 210.36 g/mol. Its IUPAC name is (2S,3S)-3-[(E)-hex-1-enyl]-2-propan-2-yloxane.

Molecular Properties

Compound Name(2S,3S)-3-[(E)-hex-1-enyl]-2-propan-2-yloxane
PubChem CID10632276
Molecular FormulaC14H26O
Molecular Weight210.36 g/mol
Exact Mass210.20
IUPAC Name(2S,3S)-3-[(E)-hex-1-enyl]-2-propan-2-yloxane
SMILESCCCC/C=C/[C@@H]1CCCO[C@H]1C(C)C
InChIInChI=1S/C14H26O/c1-4-5-6-7-9-13-10-8-11-15-14(13)12(2)3/h7,9,12-14H,4-6,8,10-11H2,1-3H3/b9-7+/t13-,14+/m1/s1
InChIKeyRHQIYXXZCXJWFW-QPJKDDTCSA-N
XLogP4.18
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 ≤ 54.18
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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Related Compounds

2H-Pyran, tetrahydro-4-methylene-2-[(2,2,3-trimethyl-3-cyclopenten-1-yl)methyl]-
CID 24990784
4,7,7-Trimethyl-6-oxabicyclo[3.2.1]oct-2-ene
CID 72746984
3,9-Epoxy-1-p-menthene
CID 131752931
Npc270619
CID 91753574
6-Methyl-4-(4-methylcyclohex-3-en-1-yl)-3-oxabicyclo[3.3.1]non-6-ene
CID 2828531
2,2,4,6-Tetramethyl-3-oxabicyclo[3.3.1]non-6-ene
CID 3098033
3,4,4a,5,8,8a-hexahydro-2H-chromene
CID 19104624
Thromboxene
CID 57129285
2,2,6-Trimethyl-5-(3-methylbut-2-enyl)oxane
CID 3031271
5-Butyl-2-(4-fluorocyclohex-3-en-1-yl)oxane
CID 57009832
5-But-3-enyl-2-(4-fluorocyclohex-3-en-1-yl)oxane
CID 57133678
5-Ethenyl-2-(4-fluorocyclohex-3-en-1-yl)oxane
CID 57177125

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[(E)-hex-1-enyl]-2-propan-2-yloxane?
The IUPAC name of (2S,3S)-3-[(E)-hex-1-enyl]-2-propan-2-yloxane (CID 10632276) is (2S,3S)-3-[(E)-hex-1-enyl]-2-propan-2-yloxane.
What is the SMILES notation for (2S,3S)-3-[(E)-hex-1-enyl]-2-propan-2-yloxane?
The canonical SMILES for (2S,3S)-3-[(E)-hex-1-enyl]-2-propan-2-yloxane is CCCC/C=C/[C@@H]1CCCO[C@H]1C(C)C.
What is the InChIKey of (2S,3S)-3-[(E)-hex-1-enyl]-2-propan-2-yloxane?
The InChIKey is RHQIYXXZCXJWFW-QPJKDDTCSA-N. The full InChI is InChI=1S/C14H26O/c1-4-5-6-7-9-13-10-8-11-15-14(13)12(2)3/h7,9,12-14H,4-6,8,10-11H2,1-3H3/b9-7+/t13-,14+/m1/s1.
What are the key properties of (2S,3S)-3-[(E)-hex-1-enyl]-2-propan-2-yloxane?
(2S,3S)-3-[(E)-hex-1-enyl]-2-propan-2-yloxane has a molecular weight of 210.36 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[(E)-hex-1-enyl]-2-propan-2-yloxane is sourced from PubChem (CID 10632276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).