[10-(2-ethylhexanoyloxy)-1,2,3,4-tetrahydroanthracen-9-yl] 2-ethylhexanoate

C30H42O4 — CID 153323160

IUPAC[10-(2-ethylhexanoyloxy)-1,2,3,4-tetrahydroanthracen-9-yl] 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)Oc1c2c(c(OC(=O)C(CC)CCCC)c3ccccc13)CCCC2
InChIInChI=1S/C30H42O4/c1-5-9-15-21(7-3)29(31)33-27-23-17-11-13-19-25(23)28(26-20-14-12-18-24(26)27)34-30(32)22(8-4)16-10-6-2/h11,13,17,19,21-22H,5-10,12,14-16,18,20H2,1-4H3
InChIKeyONSDJRCNVBATMN-UHFFFAOYSA-N
MW466.66 g/mol
LogP7.96
Rot. Bonds12

About [10-(2-ethylhexanoyloxy)-1,2,3,4-tetrahydroanthracen-9-yl] 2-ethylhexanoate

[10-(2-ethylhexanoyloxy)-1,2,3,4-tetrahydroanthracen-9-yl] 2-ethylhexanoate (PubChem CID 153323160) has the molecular formula C30H42O4 and a molecular weight of 466.66 g/mol. Its IUPAC name is [10-(2-ethylhexanoyloxy)-1,2,3,4-tetrahydroanthracen-9-yl] 2-ethylhexanoate.

Molecular Properties

Compound Name[10-(2-ethylhexanoyloxy)-1,2,3,4-tetrahydroanthracen-9-yl] 2-ethylhexanoate
PubChem CID153323160
Molecular FormulaC30H42O4
Molecular Weight466.66 g/mol
Exact Mass466.31
IUPAC Name[10-(2-ethylhexanoyloxy)-1,2,3,4-tetrahydroanthracen-9-yl] 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)Oc1c2c(c(OC(=O)C(CC)CCCC)c3ccccc13)CCCC2
InChIInChI=1S/C30H42O4/c1-5-9-15-21(7-3)29(31)33-27-23-17-11-13-19-25(23)28(26-20-14-12-18-24(26)27)34-30(32)22(8-4)16-10-6-2/h11,13,17,19,21-22H,5-10,12,14-16,18,20H2,1-4H3
InChIKeyONSDJRCNVBATMN-UHFFFAOYSA-N
XLogP7.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.66
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [10-(2-ethylhexanoyloxy)-1,2,3,4-tetrahydroanthracen-9-yl] 2-ethylhexanoate with MolForge

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Related Compounds

[10-(2-ethylhexanoyloxy)-3-methyl-1,2,3,4-tetrahydroanthracen-9-yl] 2-ethylhexanoate
CID 153323301
[10-(2-ethylhexanoyloxy)-2,3-dimethylanthracen-9-yl] 2-ethylhexanoate
CID 135239799
[2-(2-ethylhexanoyloxy)phenyl] 2-ethylhexanoate
CID 122421017
phenyl 2-ethylhexanoate
CID 11106897
(10-nonanoyloxy-1,2,3,4-tetrahydroanthracen-9-yl) nonanoate
CID 153323294
phenyl 2-ethyloctanoate
CID 54211656
benzyl 2-ethylhexanoate;hydrochloride
CID 141200166
tribenzylstannyl 2-ethylhexanoate
CID 66766043
[2-(2-propylheptanoyloxy)phenyl] 2-propylheptanoate
CID 90025511
(2-acetyloxyphenyl) 2-propylhexanoate
CID 90025375
[2-(2-ethylbutanoyloxy)phenyl] 2-ethylbutanoate
CID 118108382
quinolin-8-yl 2-ethylhexanoate
CID 163430049

Frequently Asked Questions

What is the IUPAC name of [10-(2-ethylhexanoyloxy)-1,2,3,4-tetrahydroanthracen-9-yl] 2-ethylhexanoate?
The IUPAC name of [10-(2-ethylhexanoyloxy)-1,2,3,4-tetrahydroanthracen-9-yl] 2-ethylhexanoate (CID 153323160) is [10-(2-ethylhexanoyloxy)-1,2,3,4-tetrahydroanthracen-9-yl] 2-ethylhexanoate.
What is the SMILES notation for [10-(2-ethylhexanoyloxy)-1,2,3,4-tetrahydroanthracen-9-yl] 2-ethylhexanoate?
The canonical SMILES for [10-(2-ethylhexanoyloxy)-1,2,3,4-tetrahydroanthracen-9-yl] 2-ethylhexanoate is CCCCC(CC)C(=O)Oc1c2c(c(OC(=O)C(CC)CCCC)c3ccccc13)CCCC2.
What is the InChIKey of [10-(2-ethylhexanoyloxy)-1,2,3,4-tetrahydroanthracen-9-yl] 2-ethylhexanoate?
The InChIKey is ONSDJRCNVBATMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42O4/c1-5-9-15-21(7-3)29(31)33-27-23-17-11-13-19-25(23)28(26-20-14-12-18-24(26)27)34-30(32)22(8-4)16-10-6-2/h11,13,17,19,21-22H,5-10,12,14-16,18,20H2,1-4H3.
What are the key properties of [10-(2-ethylhexanoyloxy)-1,2,3,4-tetrahydroanthracen-9-yl] 2-ethylhexanoate?
[10-(2-ethylhexanoyloxy)-1,2,3,4-tetrahydroanthracen-9-yl] 2-ethylhexanoate has a molecular weight of 466.66 g/mol, XLogP of 7.96, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [10-(2-ethylhexanoyloxy)-1,2,3,4-tetrahydroanthracen-9-yl] 2-ethylhexanoate is sourced from PubChem (CID 153323160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).