butyl 7,7-dibutoxyheptanoate

C19H38O4 — CID 545414

IUPACbutyl 7,7-dibutoxyheptanoate
SMILESCCCCOC(=O)CCCCCC(OCCCC)OCCCC
InChIInChI=1S/C19H38O4/c1-4-7-15-21-18(20)13-11-10-12-14-19(22-16-8-5-2)23-17-9-6-3/h19H,4-17H2,1-3H3
InChIKeyDYHMPEVACGVYAD-UHFFFAOYSA-N
MW330.51 g/mol
LogP5.24
Rot. Bonds17

About butyl 7,7-dibutoxyheptanoate

butyl 7,7-dibutoxyheptanoate (PubChem CID 545414) has the molecular formula C19H38O4 and a molecular weight of 330.51 g/mol. Its IUPAC name is butyl 7,7-dibutoxyheptanoate.

Molecular Properties

Compound Namebutyl 7,7-dibutoxyheptanoate
PubChem CID545414
Molecular FormulaC19H38O4
Molecular Weight330.51 g/mol
Exact Mass330.28
IUPAC Namebutyl 7,7-dibutoxyheptanoate
SMILESCCCCOC(=O)CCCCCC(OCCCC)OCCCC
InChIInChI=1S/C19H38O4/c1-4-7-15-21-18(20)13-11-10-12-14-19(22-16-8-5-2)23-17-9-6-3/h19H,4-17H2,1-3H3
InChIKeyDYHMPEVACGVYAD-UHFFFAOYSA-N
XLogP5.24
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.51
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

octyl 6,6-dioctoxyhexanoate
CID 118168748
5-(5,5-dibutoxypentoxy)-5-oxopentanoic acid
CID 141248438
undecyl 6-[8,8-diheptoxyoctyl(methyl)amino]hexanoate
CID 177101335
4-(5,5-dibutoxypentoxy)-4-oxobutanoic acid
CID 141304635
dibutyl heptadecanedioate
CID 87117348
bis(4,4-diethoxybutyl) heptanedioate
CID 139990604
butyl 10-methylundecanoate
CID 123469590
butyl 15-methylhexadecanoate
CID 91692813
10-[8,8-dioctoxyoctyl(2-hydroxyethyl)amino]decyl heptanoate
CID 146464156
butyl pentacosanoate
CID 54548273
butyl nonadecanoate
CID 3015296
butyl octadecanoate;stannane
CID 173304092

Frequently Asked Questions

What is the IUPAC name of butyl 7,7-dibutoxyheptanoate?
The IUPAC name of butyl 7,7-dibutoxyheptanoate (CID 545414) is butyl 7,7-dibutoxyheptanoate.
What is the SMILES notation for butyl 7,7-dibutoxyheptanoate?
The canonical SMILES for butyl 7,7-dibutoxyheptanoate is CCCCOC(=O)CCCCCC(OCCCC)OCCCC.
What is the InChIKey of butyl 7,7-dibutoxyheptanoate?
The InChIKey is DYHMPEVACGVYAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38O4/c1-4-7-15-21-18(20)13-11-10-12-14-19(22-16-8-5-2)23-17-9-6-3/h19H,4-17H2,1-3H3.
What are the key properties of butyl 7,7-dibutoxyheptanoate?
butyl 7,7-dibutoxyheptanoate has a molecular weight of 330.51 g/mol, XLogP of 5.24, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 7,7-dibutoxyheptanoate is sourced from PubChem (CID 545414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).