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

C22H30O5 — CID 139638038

IUPAC(5-dodecoxy-1,3-dioxoinden-2-yl) formate
SMILESCCCCCCCCCCCCOc1ccc2c(c1)C(=O)C(OC=O)C2=O
InChIInChI=1S/C22H30O5/c1-2-3-4-5-6-7-8-9-10-11-14-26-17-12-13-18-19(15-17)21(25)22(20(18)24)27-16-23/h12-13,15-16,22H,2-11,14H2,1H3
InChIKeyFGLAKCDZTFIPSM-UHFFFAOYSA-N
MW374.48 g/mol
LogP4.91
Rot. Bonds14

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

(5-dodecoxy-1,3-dioxoinden-2-yl) formate (PubChem CID 139638038) has the molecular formula C22H30O5 and a molecular weight of 374.48 g/mol. Its IUPAC name is (5-dodecoxy-1,3-dioxoinden-2-yl) formate.

Molecular Properties

Compound Name(5-dodecoxy-1,3-dioxoinden-2-yl) formate
PubChem CID139638038
Molecular FormulaC22H30O5
Molecular Weight374.48 g/mol
Exact Mass374.21
IUPAC Name(5-dodecoxy-1,3-dioxoinden-2-yl) formate
SMILESCCCCCCCCCCCCOc1ccc2c(c1)C(=O)C(OC=O)C2=O
InChIInChI=1S/C22H30O5/c1-2-3-4-5-6-7-8-9-10-11-14-26-17-12-13-18-19(15-17)21(25)22(20(18)24)27-16-23/h12-13,15-16,22H,2-11,14H2,1H3
InChIKeyFGLAKCDZTFIPSM-UHFFFAOYSA-N
XLogP4.91
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 54.91
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': 'aldehyde', '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-hexoxy-1,3-dioxoinden-2-yl) propanoate
CID 139890592
(5-dodecoxy-1,3-dioxoinden-2-yl) butanoate
CID 139638122
2-butoxy-7-hexoxyfluoren-9-one
CID 6425371
(5-butoxy-1,3-dioxoinden-2-yl) butanoate
CID 139638020
5-hexoxy-2-benzofuran-1,3-dione
CID 88840475
(2E)-5-dodecoxy-2-(hydroxymethylidene)indene-1,3-dione
CID 59879740
2-octadecoxytetracene-5,12-dione
CID 19812763
(4-decoxyphenyl) formate
CID 54244817
4-icosoxybenzaldehyde
CID 23127488
2-dodecoxy-6-hydroxyanthracene-9,10-dione
CID 71351025
2,7-bis[(E)-2-(4-pentoxyphenyl)ethenyl]anthracene-9,10-dione
CID 122368079
5-pentoxy-2,3-dihydroinden-1-one
CID 104986088

Frequently Asked Questions

What is the IUPAC name of (5-dodecoxy-1,3-dioxoinden-2-yl) formate?
The IUPAC name of (5-dodecoxy-1,3-dioxoinden-2-yl) formate (CID 139638038) is (5-dodecoxy-1,3-dioxoinden-2-yl) formate.
What is the SMILES notation for (5-dodecoxy-1,3-dioxoinden-2-yl) formate?
The canonical SMILES for (5-dodecoxy-1,3-dioxoinden-2-yl) formate is CCCCCCCCCCCCOc1ccc2c(c1)C(=O)C(OC=O)C2=O.
What is the InChIKey of (5-dodecoxy-1,3-dioxoinden-2-yl) formate?
The InChIKey is FGLAKCDZTFIPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O5/c1-2-3-4-5-6-7-8-9-10-11-14-26-17-12-13-18-19(15-17)21(25)22(20(18)24)27-16-23/h12-13,15-16,22H,2-11,14H2,1H3.
What are the key properties of (5-dodecoxy-1,3-dioxoinden-2-yl) formate?
(5-dodecoxy-1,3-dioxoinden-2-yl) formate has a molecular weight of 374.48 g/mol, XLogP of 4.91, 14 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) formate is sourced from PubChem (CID 139638038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).