(2S)-4-methyl-1-(3-methylhexan-3-yloxy)pent-4-en-2-ol

C13H26O2 — CID 166999277

IUPAC(2S)-4-methyl-1-(3-methylhexan-3-yloxy)pent-4-en-2-ol
SMILESC=C(C)C[C@H](O)COC(C)(CC)CCC
InChIInChI=1S/C13H26O2/c1-6-8-13(5,7-2)15-10-12(14)9-11(3)4/h12,14H,3,6-10H2,1-2,4-5H3/t12-,13?/m0/s1
InChIKeyRKHSFODOULMIOF-UEWDXFNNSA-N
MW214.35 g/mol
LogP3.30
Rot. Bonds8

About (2S)-4-methyl-1-(3-methylhexan-3-yloxy)pent-4-en-2-ol

(2S)-4-methyl-1-(3-methylhexan-3-yloxy)pent-4-en-2-ol (PubChem CID 166999277) has the molecular formula C13H26O2 and a molecular weight of 214.35 g/mol. Its IUPAC name is (2S)-4-methyl-1-(3-methylhexan-3-yloxy)pent-4-en-2-ol.

Molecular Properties

Compound Name(2S)-4-methyl-1-(3-methylhexan-3-yloxy)pent-4-en-2-ol
PubChem CID166999277
Molecular FormulaC13H26O2
Molecular Weight214.35 g/mol
Exact Mass214.19
IUPAC Name(2S)-4-methyl-1-(3-methylhexan-3-yloxy)pent-4-en-2-ol
SMILESC=C(C)C[C@H](O)COC(C)(CC)CCC
InChIInChI=1S/C13H26O2/c1-6-8-13(5,7-2)15-10-12(14)9-11(3)4/h12,14H,3,6-10H2,1-2,4-5H3/t12-,13?/m0/s1
InChIKeyRKHSFODOULMIOF-UEWDXFNNSA-N
XLogP3.30
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.35
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-1-(3-methylhexan-3-yloxy)pent-4-en-2-ol?
The IUPAC name of (2S)-4-methyl-1-(3-methylhexan-3-yloxy)pent-4-en-2-ol (CID 166999277) is (2S)-4-methyl-1-(3-methylhexan-3-yloxy)pent-4-en-2-ol.
What is the SMILES notation for (2S)-4-methyl-1-(3-methylhexan-3-yloxy)pent-4-en-2-ol?
The canonical SMILES for (2S)-4-methyl-1-(3-methylhexan-3-yloxy)pent-4-en-2-ol is C=C(C)C[C@H](O)COC(C)(CC)CCC.
What is the InChIKey of (2S)-4-methyl-1-(3-methylhexan-3-yloxy)pent-4-en-2-ol?
The InChIKey is RKHSFODOULMIOF-UEWDXFNNSA-N. The full InChI is InChI=1S/C13H26O2/c1-6-8-13(5,7-2)15-10-12(14)9-11(3)4/h12,14H,3,6-10H2,1-2,4-5H3/t12-,13?/m0/s1.
What are the key properties of (2S)-4-methyl-1-(3-methylhexan-3-yloxy)pent-4-en-2-ol?
(2S)-4-methyl-1-(3-methylhexan-3-yloxy)pent-4-en-2-ol has a molecular weight of 214.35 g/mol, XLogP of 3.30, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-1-(3-methylhexan-3-yloxy)pent-4-en-2-ol is sourced from PubChem (CID 166999277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).