(3S,4S,5S)-3,4-dimethyl-5-[(2-methylpropan-2-yl)oxy]oct-1-ene

C14H28O — CID 15668626

IUPAC(3S,4S,5S)-3,4-dimethyl-5-[(2-methylpropan-2-yl)oxy]oct-1-ene
SMILESC=C[C@H](C)[C@H](C)[C@H](CCC)OC(C)(C)C
InChIInChI=1S/C14H28O/c1-8-10-13(15-14(5,6)7)12(4)11(3)9-2/h9,11-13H,2,8,10H2,1,3-7H3/t11-,12-,13-/m0/s1
InChIKeyQYJWMKSCQXYFFB-AVGNSLFASA-N
MW212.38 g/mol
LogP4.43
Rot. Bonds6

About (3S,4S,5S)-3,4-dimethyl-5-[(2-methylpropan-2-yl)oxy]oct-1-ene

(3S,4S,5S)-3,4-dimethyl-5-[(2-methylpropan-2-yl)oxy]oct-1-ene (PubChem CID 15668626) has the molecular formula C14H28O and a molecular weight of 212.38 g/mol. Its IUPAC name is (3S,4S,5S)-3,4-dimethyl-5-[(2-methylpropan-2-yl)oxy]oct-1-ene.

Molecular Properties

Compound Name(3S,4S,5S)-3,4-dimethyl-5-[(2-methylpropan-2-yl)oxy]oct-1-ene
PubChem CID15668626
Molecular FormulaC14H28O
Molecular Weight212.38 g/mol
Exact Mass212.21
IUPAC Name(3S,4S,5S)-3,4-dimethyl-5-[(2-methylpropan-2-yl)oxy]oct-1-ene
SMILESC=C[C@H](C)[C@H](C)[C@H](CCC)OC(C)(C)C
InChIInChI=1S/C14H28O/c1-8-10-13(15-14(5,6)7)12(4)11(3)9-2/h9,11-13H,2,8,10H2,1,3-7H3/t11-,12-,13-/m0/s1
InChIKeyQYJWMKSCQXYFFB-AVGNSLFASA-N
XLogP4.43
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.38
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3S,4S,5S)-3,4-dimethyl-5-[(2-methylpropan-2-yl)oxy]oct-1-ene with MolForge

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Related Compounds

1-Octene, 7-ethoxy-3,7-dimethyl-
CID 86128
(4S,5S)-4-methyl-5-[(2-methylpropan-2-yl)oxy]oct-1-ene
CID 15247708
2,2,5-Trimethyl-3-(8-nonenyl) tetrahydrofuran
CID 86109080
1-Heptene, 5-methoxy-4-methyl-
CID 551990
4-Methoxy-5-methyloct-1-ene
CID 13284928
5-Allyl-2,2-diisopropyltetrahydrofuran
CID 14925028
5-Butoxy-5-ethylhept-1-ene
CID 17824917
4-Ethoxy-4,5-bis(prop-2-enyl)octa-1,7-diene
CID 20553350
4-Methoxy-4-propan-2-ylhept-1-ene
CID 23385038
4-Methoxy-4-propan-2-ylocta-1,7-diene
CID 23385043
5-Ethyl-5-methoxy-6-methylhept-1-ene
CID 23385160
5-Methoxy-5-propan-2-yloct-1-ene
CID 23385164

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5S)-3,4-dimethyl-5-[(2-methylpropan-2-yl)oxy]oct-1-ene?
The IUPAC name of (3S,4S,5S)-3,4-dimethyl-5-[(2-methylpropan-2-yl)oxy]oct-1-ene (CID 15668626) is (3S,4S,5S)-3,4-dimethyl-5-[(2-methylpropan-2-yl)oxy]oct-1-ene.
What is the SMILES notation for (3S,4S,5S)-3,4-dimethyl-5-[(2-methylpropan-2-yl)oxy]oct-1-ene?
The canonical SMILES for (3S,4S,5S)-3,4-dimethyl-5-[(2-methylpropan-2-yl)oxy]oct-1-ene is C=C[C@H](C)[C@H](C)[C@H](CCC)OC(C)(C)C.
What is the InChIKey of (3S,4S,5S)-3,4-dimethyl-5-[(2-methylpropan-2-yl)oxy]oct-1-ene?
The InChIKey is QYJWMKSCQXYFFB-AVGNSLFASA-N. The full InChI is InChI=1S/C14H28O/c1-8-10-13(15-14(5,6)7)12(4)11(3)9-2/h9,11-13H,2,8,10H2,1,3-7H3/t11-,12-,13-/m0/s1.
What are the key properties of (3S,4S,5S)-3,4-dimethyl-5-[(2-methylpropan-2-yl)oxy]oct-1-ene?
(3S,4S,5S)-3,4-dimethyl-5-[(2-methylpropan-2-yl)oxy]oct-1-ene has a molecular weight of 212.38 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5S)-3,4-dimethyl-5-[(2-methylpropan-2-yl)oxy]oct-1-ene is sourced from PubChem (CID 15668626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).