1-O-(1,3-dimethoxypropyl) 3-O-pentan-3-yl 2-methylpropanedioate

C14H26O6 — CID 141353553

IUPAC1-O-(1,3-dimethoxypropyl) 3-O-pentan-3-yl 2-methylpropanedioate
SMILESCCC(CC)OC(=O)C(C)C(=O)OC(CCOC)OC
InChIInChI=1S/C14H26O6/c1-6-11(7-2)19-13(15)10(3)14(16)20-12(18-5)8-9-17-4/h10-12H,6-9H2,1-5H3
InChIKeyKCNCYDQRQPMPGD-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.91
Rot. Bonds10

About 1-O-(1,3-dimethoxypropyl) 3-O-pentan-3-yl 2-methylpropanedioate

1-O-(1,3-dimethoxypropyl) 3-O-pentan-3-yl 2-methylpropanedioate (PubChem CID 141353553) has the molecular formula C14H26O6 and a molecular weight of 290.36 g/mol. Its IUPAC name is 1-O-(1,3-dimethoxypropyl) 3-O-pentan-3-yl 2-methylpropanedioate.

Molecular Properties

Compound Name1-O-(1,3-dimethoxypropyl) 3-O-pentan-3-yl 2-methylpropanedioate
PubChem CID141353553
Molecular FormulaC14H26O6
Molecular Weight290.36 g/mol
Exact Mass290.17
IUPAC Name1-O-(1,3-dimethoxypropyl) 3-O-pentan-3-yl 2-methylpropanedioate
SMILESCCC(CC)OC(=O)C(C)C(=O)OC(CCOC)OC
InChIInChI=1S/C14H26O6/c1-6-11(7-2)19-13(15)10(3)14(16)20-12(18-5)8-9-17-4/h10-12H,6-9H2,1-5H3
InChIKeyKCNCYDQRQPMPGD-UHFFFAOYSA-N
XLogP1.91
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-O-(1,3-dimethoxypropyl) 3-O-propyl 2-methylpropanedioate
CID 141353559
3-O-(1,3-dimethoxypropyl) 1-O-(3-methylbutan-2-yl) propanedioate
CID 141353452
ethyl 1-methoxypentan-3-yl carbonate
CID 155575061
1-O-decyl 3-O-octan-3-yl 2-methylpropanedioate
CID 170431173
4-methoxybutan-2-yl propanoate
CID 145115324
2-methoxy-4-(2-methoxyethoxy)hexane
CID 118459272
[(3R)-3-[(2R)-2-methylbutanoyl]oxypentyl] (2R)-2-methylbutanoate
CID 98854584
1-methoxy-1-(2-methoxyethoxy)propane
CID 139725364
3-methoxybutyl acetate;3-methoxypentyl acetate
CID 160531415
1-methoxybutyl 2-hydroxy-3-methoxyhexanoate
CID 139900400
CID 175327308
CID 175327308
pentan-3-yl 2-ethylhexanoate
CID 22213614

Frequently Asked Questions

What is the IUPAC name of 1-O-(1,3-dimethoxypropyl) 3-O-pentan-3-yl 2-methylpropanedioate?
The IUPAC name of 1-O-(1,3-dimethoxypropyl) 3-O-pentan-3-yl 2-methylpropanedioate (CID 141353553) is 1-O-(1,3-dimethoxypropyl) 3-O-pentan-3-yl 2-methylpropanedioate.
What is the SMILES notation for 1-O-(1,3-dimethoxypropyl) 3-O-pentan-3-yl 2-methylpropanedioate?
The canonical SMILES for 1-O-(1,3-dimethoxypropyl) 3-O-pentan-3-yl 2-methylpropanedioate is CCC(CC)OC(=O)C(C)C(=O)OC(CCOC)OC.
What is the InChIKey of 1-O-(1,3-dimethoxypropyl) 3-O-pentan-3-yl 2-methylpropanedioate?
The InChIKey is KCNCYDQRQPMPGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O6/c1-6-11(7-2)19-13(15)10(3)14(16)20-12(18-5)8-9-17-4/h10-12H,6-9H2,1-5H3.
What are the key properties of 1-O-(1,3-dimethoxypropyl) 3-O-pentan-3-yl 2-methylpropanedioate?
1-O-(1,3-dimethoxypropyl) 3-O-pentan-3-yl 2-methylpropanedioate has a molecular weight of 290.36 g/mol, XLogP of 1.91, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(1,3-dimethoxypropyl) 3-O-pentan-3-yl 2-methylpropanedioate is sourced from PubChem (CID 141353553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).