7-O-(2-hydroxybutan-2-yl) 1-O-propanoyl heptanedioate

C14H24O6 — CID 122643095

IUPAC7-O-(2-hydroxybutan-2-yl) 1-O-propanoyl heptanedioate
SMILESCCC(=O)OC(=O)CCCCCC(=O)OC(C)(O)CC
InChIInChI=1S/C14H24O6/c1-4-11(15)19-12(16)9-7-6-8-10-13(17)20-14(3,18)5-2/h18H,4-10H2,1-3H3
InChIKeyKRCPJFWBRFSEEE-UHFFFAOYSA-N
MW288.34 g/mol
LogP2.08
Rot. Bonds9

About 7-O-(2-hydroxybutan-2-yl) 1-O-propanoyl heptanedioate

7-O-(2-hydroxybutan-2-yl) 1-O-propanoyl heptanedioate (PubChem CID 122643095) has the molecular formula C14H24O6 and a molecular weight of 288.34 g/mol. Its IUPAC name is 7-O-(2-hydroxybutan-2-yl) 1-O-propanoyl heptanedioate.

Molecular Properties

Compound Name7-O-(2-hydroxybutan-2-yl) 1-O-propanoyl heptanedioate
PubChem CID122643095
Molecular FormulaC14H24O6
Molecular Weight288.34 g/mol
Exact Mass288.16
IUPAC Name7-O-(2-hydroxybutan-2-yl) 1-O-propanoyl heptanedioate
SMILESCCC(=O)OC(=O)CCCCCC(=O)OC(C)(O)CC
InChIInChI=1S/C14H24O6/c1-4-11(15)19-12(16)9-7-6-8-10-13(17)20-14(3,18)5-2/h18H,4-10H2,1-3H3
InChIKeyKRCPJFWBRFSEEE-UHFFFAOYSA-N
XLogP2.08
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

1,2-dihydroxypropan-2-yl tetradecanoate
CID 126666152
bis(3-methylpentan-3-yl) hexanedioate
CID 141267007
pentadecanoyl hexadecanoate
CID 87499774
ditetradecanoyl hexanedioate
CID 175560209
hexatriacontanoyl heptatriacontanoate
CID 135353262
octadecanoyl octatriacontanoate
CID 141042185
henicosanoyl docosanoate
CID 175302110
9,9-dimethyldecanoyl 9,9-dimethyldecanoate
CID 141055153
dipropanoyl butanedioate
CID 146216618
ethane;octadecanoyl octadecanoate
CID 174636018
propanoyl 4-hydroxybutanoate
CID 88799917
dodecanoyl dodecanoate;sulfane
CID 174888621

Frequently Asked Questions

What is the IUPAC name of 7-O-(2-hydroxybutan-2-yl) 1-O-propanoyl heptanedioate?
The IUPAC name of 7-O-(2-hydroxybutan-2-yl) 1-O-propanoyl heptanedioate (CID 122643095) is 7-O-(2-hydroxybutan-2-yl) 1-O-propanoyl heptanedioate.
What is the SMILES notation for 7-O-(2-hydroxybutan-2-yl) 1-O-propanoyl heptanedioate?
The canonical SMILES for 7-O-(2-hydroxybutan-2-yl) 1-O-propanoyl heptanedioate is CCC(=O)OC(=O)CCCCCC(=O)OC(C)(O)CC.
What is the InChIKey of 7-O-(2-hydroxybutan-2-yl) 1-O-propanoyl heptanedioate?
The InChIKey is KRCPJFWBRFSEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O6/c1-4-11(15)19-12(16)9-7-6-8-10-13(17)20-14(3,18)5-2/h18H,4-10H2,1-3H3.
What are the key properties of 7-O-(2-hydroxybutan-2-yl) 1-O-propanoyl heptanedioate?
7-O-(2-hydroxybutan-2-yl) 1-O-propanoyl heptanedioate has a molecular weight of 288.34 g/mol, XLogP of 2.08, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-(2-hydroxybutan-2-yl) 1-O-propanoyl heptanedioate is sourced from PubChem (CID 122643095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).