(2R,3R)-3-methoxy-3-methyl-2-(oxan-2-yloxy)heptanal

C14H26O4 — CID 88610605

IUPAC(2R,3R)-3-methoxy-3-methyl-2-(oxan-2-yloxy)heptanal
SMILESCCCC[C@@](C)(OC)[C@H](C=O)OC1CCCCO1
InChIInChI=1S/C14H26O4/c1-4-5-9-14(2,16-3)12(11-15)18-13-8-6-7-10-17-13/h11-13H,4-10H2,1-3H3/t12-,13?,14+/m0/s1
InChIKeyQFXPWEUEIFKUBE-SMEJFCCLSA-N
MW258.36 g/mol
LogP2.69
Rot. Bonds8

About (2R,3R)-3-methoxy-3-methyl-2-(oxan-2-yloxy)heptanal

(2R,3R)-3-methoxy-3-methyl-2-(oxan-2-yloxy)heptanal (PubChem CID 88610605) has the molecular formula C14H26O4 and a molecular weight of 258.36 g/mol. Its IUPAC name is (2R,3R)-3-methoxy-3-methyl-2-(oxan-2-yloxy)heptanal.

Molecular Properties

Compound Name(2R,3R)-3-methoxy-3-methyl-2-(oxan-2-yloxy)heptanal
PubChem CID88610605
Molecular FormulaC14H26O4
Molecular Weight258.36 g/mol
Exact Mass258.18
IUPAC Name(2R,3R)-3-methoxy-3-methyl-2-(oxan-2-yloxy)heptanal
SMILESCCCC[C@@](C)(OC)[C@H](C=O)OC1CCCCO1
InChIInChI=1S/C14H26O4/c1-4-5-9-14(2,16-3)12(11-15)18-13-8-6-7-10-17-13/h11-13H,4-10H2,1-3H3/t12-,13?,14+/m0/s1
InChIKeyQFXPWEUEIFKUBE-SMEJFCCLSA-N
XLogP2.69
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-methoxy-3-methyl-2-(oxan-2-yloxy)heptanal?
The IUPAC name of (2R,3R)-3-methoxy-3-methyl-2-(oxan-2-yloxy)heptanal (CID 88610605) is (2R,3R)-3-methoxy-3-methyl-2-(oxan-2-yloxy)heptanal.
What is the SMILES notation for (2R,3R)-3-methoxy-3-methyl-2-(oxan-2-yloxy)heptanal?
The canonical SMILES for (2R,3R)-3-methoxy-3-methyl-2-(oxan-2-yloxy)heptanal is CCCC[C@@](C)(OC)[C@H](C=O)OC1CCCCO1.
What is the InChIKey of (2R,3R)-3-methoxy-3-methyl-2-(oxan-2-yloxy)heptanal?
The InChIKey is QFXPWEUEIFKUBE-SMEJFCCLSA-N. The full InChI is InChI=1S/C14H26O4/c1-4-5-9-14(2,16-3)12(11-15)18-13-8-6-7-10-17-13/h11-13H,4-10H2,1-3H3/t12-,13?,14+/m0/s1.
What are the key properties of (2R,3R)-3-methoxy-3-methyl-2-(oxan-2-yloxy)heptanal?
(2R,3R)-3-methoxy-3-methyl-2-(oxan-2-yloxy)heptanal has a molecular weight of 258.36 g/mol, XLogP of 2.69, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-methoxy-3-methyl-2-(oxan-2-yloxy)heptanal is sourced from PubChem (CID 88610605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).