(5-dodecoxy-1,3-dioxoinden-2-yl) butanoate

C25H36O5 — CID 139638122

IUPAC(5-dodecoxy-1,3-dioxoinden-2-yl) butanoate
SMILESCCCCCCCCCCCCOc1ccc2c(c1)C(=O)C(OC(=O)CCC)C2=O
InChIInChI=1S/C25H36O5/c1-3-5-6-7-8-9-10-11-12-13-17-29-19-15-16-20-21(18-19)24(28)25(23(20)27)30-22(26)14-4-2/h15-16,18,25H,3-14,17H2,1-2H3
InChIKeyRCXKCPMWQYXMRM-UHFFFAOYSA-N
MW416.56 g/mol
LogP6.08
Rot. Bonds15

About (5-dodecoxy-1,3-dioxoinden-2-yl) butanoate

(5-dodecoxy-1,3-dioxoinden-2-yl) butanoate (PubChem CID 139638122) has the molecular formula C25H36O5 and a molecular weight of 416.56 g/mol. Its IUPAC name is (5-dodecoxy-1,3-dioxoinden-2-yl) butanoate.

Molecular Properties

Compound Name(5-dodecoxy-1,3-dioxoinden-2-yl) butanoate
PubChem CID139638122
Molecular FormulaC25H36O5
Molecular Weight416.56 g/mol
Exact Mass416.26
IUPAC Name(5-dodecoxy-1,3-dioxoinden-2-yl) butanoate
SMILESCCCCCCCCCCCCOc1ccc2c(c1)C(=O)C(OC(=O)CCC)C2=O
InChIInChI=1S/C25H36O5/c1-3-5-6-7-8-9-10-11-12-13-17-29-19-15-16-20-21(18-19)24(28)25(23(20)27)30-22(26)14-4-2/h15-16,18,25H,3-14,17H2,1-2H3
InChIKeyRCXKCPMWQYXMRM-UHFFFAOYSA-N
XLogP6.08
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.56
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(5-butoxy-1,3-dioxoinden-2-yl) butanoate
CID 139638020
(5-hexoxy-1,3-dioxoinden-2-yl) propanoate
CID 139890592
(1,3-dioxo-5-phenylmethoxyinden-2-yl) butanoate
CID 139638191
(5-dodecoxy-1,3-dioxoinden-2-yl) formate
CID 139638038
2-butoxy-7-hexoxyfluoren-9-one
CID 6425371
(4-octyl-1,3-dioxoinden-2-yl) butanoate
CID 139642918
5-hexoxy-2-benzofuran-1,3-dione
CID 88840475
2-dodecoxy-6-hydroxyanthracene-9,10-dione
CID 71351025
4-[2-(4-nonoxyphenyl)-4-octoxyphenyl]benzoic acid
CID 67789630
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
2-(4-butoxyphenyl)-4-hexoxybenzoic acid
CID 70214370

Frequently Asked Questions

What is the IUPAC name of (5-dodecoxy-1,3-dioxoinden-2-yl) butanoate?
The IUPAC name of (5-dodecoxy-1,3-dioxoinden-2-yl) butanoate (CID 139638122) is (5-dodecoxy-1,3-dioxoinden-2-yl) butanoate.
What is the SMILES notation for (5-dodecoxy-1,3-dioxoinden-2-yl) butanoate?
The canonical SMILES for (5-dodecoxy-1,3-dioxoinden-2-yl) butanoate is CCCCCCCCCCCCOc1ccc2c(c1)C(=O)C(OC(=O)CCC)C2=O.
What is the InChIKey of (5-dodecoxy-1,3-dioxoinden-2-yl) butanoate?
The InChIKey is RCXKCPMWQYXMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O5/c1-3-5-6-7-8-9-10-11-12-13-17-29-19-15-16-20-21(18-19)24(28)25(23(20)27)30-22(26)14-4-2/h15-16,18,25H,3-14,17H2,1-2H3.
What are the key properties of (5-dodecoxy-1,3-dioxoinden-2-yl) butanoate?
(5-dodecoxy-1,3-dioxoinden-2-yl) butanoate has a molecular weight of 416.56 g/mol, XLogP of 6.08, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-dodecoxy-1,3-dioxoinden-2-yl) butanoate is sourced from PubChem (CID 139638122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).