4,4-dimethyl-1-[(E)-pent-2-en-3-yl]oxyhexan-2-ol

C13H26O2 — CID 175630889

IUPAC4,4-dimethyl-1-[(E)-pent-2-en-3-yl]oxyhexan-2-ol
SMILESC/C=C(\CC)OCC(O)CC(C)(C)CC
InChIInChI=1S/C13H26O2/c1-6-12(7-2)15-10-11(14)9-13(4,5)8-3/h6,11,14H,7-10H2,1-5H3/b12-6+
InChIKeyUEJMLFXQRSIFAL-WUXMJOGZSA-N
MW214.35 g/mol
LogP3.50
Rot. Bonds7

About 4,4-dimethyl-1-[(E)-pent-2-en-3-yl]oxyhexan-2-ol

4,4-dimethyl-1-[(E)-pent-2-en-3-yl]oxyhexan-2-ol (PubChem CID 175630889) has the molecular formula C13H26O2 and a molecular weight of 214.35 g/mol. Its IUPAC name is 4,4-dimethyl-1-[(E)-pent-2-en-3-yl]oxyhexan-2-ol.

Molecular Properties

Compound Name4,4-dimethyl-1-[(E)-pent-2-en-3-yl]oxyhexan-2-ol
PubChem CID175630889
Molecular FormulaC13H26O2
Molecular Weight214.35 g/mol
Exact Mass214.19
IUPAC Name4,4-dimethyl-1-[(E)-pent-2-en-3-yl]oxyhexan-2-ol
SMILESC/C=C(\CC)OCC(O)CC(C)(C)CC
InChIInChI=1S/C13H26O2/c1-6-12(7-2)15-10-11(14)9-13(4,5)8-3/h6,11,14H,7-10H2,1-5H3/b12-6+
InChIKeyUEJMLFXQRSIFAL-WUXMJOGZSA-N
XLogP3.50
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.35
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-1-[(E)-pent-2-en-3-yl]oxyhexan-2-ol?
The IUPAC name of 4,4-dimethyl-1-[(E)-pent-2-en-3-yl]oxyhexan-2-ol (CID 175630889) is 4,4-dimethyl-1-[(E)-pent-2-en-3-yl]oxyhexan-2-ol.
What is the SMILES notation for 4,4-dimethyl-1-[(E)-pent-2-en-3-yl]oxyhexan-2-ol?
The canonical SMILES for 4,4-dimethyl-1-[(E)-pent-2-en-3-yl]oxyhexan-2-ol is C/C=C(\CC)OCC(O)CC(C)(C)CC.
What is the InChIKey of 4,4-dimethyl-1-[(E)-pent-2-en-3-yl]oxyhexan-2-ol?
The InChIKey is UEJMLFXQRSIFAL-WUXMJOGZSA-N. The full InChI is InChI=1S/C13H26O2/c1-6-12(7-2)15-10-11(14)9-13(4,5)8-3/h6,11,14H,7-10H2,1-5H3/b12-6+.
What are the key properties of 4,4-dimethyl-1-[(E)-pent-2-en-3-yl]oxyhexan-2-ol?
4,4-dimethyl-1-[(E)-pent-2-en-3-yl]oxyhexan-2-ol has a molecular weight of 214.35 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1-[(E)-pent-2-en-3-yl]oxyhexan-2-ol is sourced from PubChem (CID 175630889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).