(4S,5S)-4-methyl-5-[(2-methylpropan-2-yl)oxy]oct-1-ene

C13H26O — CID 15247708

IUPAC(4S,5S)-4-methyl-5-[(2-methylpropan-2-yl)oxy]oct-1-ene
SMILESC=CC[C@H](C)[C@H](CCC)OC(C)(C)C
InChIInChI=1S/C13H26O/c1-7-9-11(3)12(10-8-2)14-13(4,5)6/h7,11-12H,1,8-10H2,2-6H3/t11-,12-/m0/s1
InChIKeyQGQMROQXNVQHNX-RYUDHWBXSA-N
MW198.35 g/mol
LogP4.18
Rot. Bonds6

About (4S,5S)-4-methyl-5-[(2-methylpropan-2-yl)oxy]oct-1-ene

(4S,5S)-4-methyl-5-[(2-methylpropan-2-yl)oxy]oct-1-ene (PubChem CID 15247708) has the molecular formula C13H26O and a molecular weight of 198.35 g/mol. Its IUPAC name is (4S,5S)-4-methyl-5-[(2-methylpropan-2-yl)oxy]oct-1-ene.

Molecular Properties

Compound Name(4S,5S)-4-methyl-5-[(2-methylpropan-2-yl)oxy]oct-1-ene
PubChem CID15247708
Molecular FormulaC13H26O
Molecular Weight198.35 g/mol
Exact Mass198.20
IUPAC Name(4S,5S)-4-methyl-5-[(2-methylpropan-2-yl)oxy]oct-1-ene
SMILESC=CC[C@H](C)[C@H](CCC)OC(C)(C)C
InChIInChI=1S/C13H26O/c1-7-9-11(3)12(10-8-2)14-13(4,5)6/h7,11-12H,1,8-10H2,2-6H3/t11-,12-/m0/s1
InChIKeyQGQMROQXNVQHNX-RYUDHWBXSA-N
XLogP4.18
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 ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-Octene, 7-ethoxy-3,7-dimethyl-
CID 86128
(3S,4S,5S)-3,4-dimethyl-5-[(2-methylpropan-2-yl)oxy]oct-1-ene
CID 15668626
4-Ethenoxy-6-methylhept-1-ene
CID 101377740
1-Heptene, 5-methoxy-4-methyl-
CID 551990
4-Methoxy-5-methyloct-1-ene
CID 13284928
5-Methoxy-5-methylhept-1-ene
CID 13707450
5-Butoxy-5-ethylhept-1-ene
CID 17824917
8-Butoxy-6-ethyloct-1-ene
CID 17825038
8-Ethoxy-6-ethyloct-1-ene
CID 17825114
6-Butoxy-6-methylhept-1-ene
CID 17825246
4-[(2-Methylpropan-2-yl)oxy]octa-1,7-diene
CID 18541550
4-Ethoxy-4,5-bis(prop-2-enyl)octa-1,7-diene
CID 20553350

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-methyl-5-[(2-methylpropan-2-yl)oxy]oct-1-ene?
The IUPAC name of (4S,5S)-4-methyl-5-[(2-methylpropan-2-yl)oxy]oct-1-ene (CID 15247708) is (4S,5S)-4-methyl-5-[(2-methylpropan-2-yl)oxy]oct-1-ene.
What is the SMILES notation for (4S,5S)-4-methyl-5-[(2-methylpropan-2-yl)oxy]oct-1-ene?
The canonical SMILES for (4S,5S)-4-methyl-5-[(2-methylpropan-2-yl)oxy]oct-1-ene is C=CC[C@H](C)[C@H](CCC)OC(C)(C)C.
What is the InChIKey of (4S,5S)-4-methyl-5-[(2-methylpropan-2-yl)oxy]oct-1-ene?
The InChIKey is QGQMROQXNVQHNX-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H26O/c1-7-9-11(3)12(10-8-2)14-13(4,5)6/h7,11-12H,1,8-10H2,2-6H3/t11-,12-/m0/s1.
What are the key properties of (4S,5S)-4-methyl-5-[(2-methylpropan-2-yl)oxy]oct-1-ene?
(4S,5S)-4-methyl-5-[(2-methylpropan-2-yl)oxy]oct-1-ene has a molecular weight of 198.35 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-methyl-5-[(2-methylpropan-2-yl)oxy]oct-1-ene is sourced from PubChem (CID 15247708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).