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

C31H44O4 — CID 153323301

IUPAC[10-(2-ethylhexanoyloxy)-3-methyl-1,2,3,4-tetrahydroanthracen-9-yl] 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)Oc1c2c(c(OC(=O)C(CC)CCCC)c3ccccc13)CC(C)CC2
InChIInChI=1S/C31H44O4/c1-6-10-14-22(8-3)30(32)34-28-24-16-12-13-17-25(24)29(27-20-21(5)18-19-26(27)28)35-31(33)23(9-4)15-11-7-2/h12-13,16-17,21-23H,6-11,14-15,18-20H2,1-5H3
InChIKeyYYLYAYRZNTXVFH-UHFFFAOYSA-N
MW480.69 g/mol
LogP8.21
Rot. Bonds12

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

[10-(2-ethylhexanoyloxy)-3-methyl-1,2,3,4-tetrahydroanthracen-9-yl] 2-ethylhexanoate (PubChem CID 153323301) has the molecular formula C31H44O4 and a molecular weight of 480.69 g/mol. Its IUPAC name is [10-(2-ethylhexanoyloxy)-3-methyl-1,2,3,4-tetrahydroanthracen-9-yl] 2-ethylhexanoate.

Molecular Properties

Compound Name[10-(2-ethylhexanoyloxy)-3-methyl-1,2,3,4-tetrahydroanthracen-9-yl] 2-ethylhexanoate
PubChem CID153323301
Molecular FormulaC31H44O4
Molecular Weight480.69 g/mol
Exact Mass480.32
IUPAC Name[10-(2-ethylhexanoyloxy)-3-methyl-1,2,3,4-tetrahydroanthracen-9-yl] 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)Oc1c2c(c(OC(=O)C(CC)CCCC)c3ccccc13)CC(C)CC2
InChIInChI=1S/C31H44O4/c1-6-10-14-22(8-3)30(32)34-28-24-16-12-13-17-25(24)29(27-20-21(5)18-19-26(27)28)35-31(33)23(9-4)15-11-7-2/h12-13,16-17,21-23H,6-11,14-15,18-20H2,1-5H3
InChIKeyYYLYAYRZNTXVFH-UHFFFAOYSA-N
XLogP8.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.69
LogP ≤ 58.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[10-(2-ethylhexanoyloxy)-1,2,3,4-tetrahydroanthracen-9-yl] 2-ethylhexanoate
CID 153323160
[2-(2-ethylhexanoyloxy)phenyl] 2-ethylhexanoate
CID 122421017
[10-(2-ethylhexanoyloxy)-2,3-dimethylanthracen-9-yl] 2-ethylhexanoate
CID 135239799
phenyl 2-ethylhexanoate
CID 11106897
(10-methoxycarbonyloxy-2-methyl-1,2,3,4-tetrahydroanthracen-9-yl) 2-methylprop-2-enoate
CID 163406422
phenyl 2-ethyloctanoate
CID 54211656
(1-oxo-3,4-dihydro-2H-naphthalen-2-yl) 2-ethylhexanoate
CID 142706898
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-chloro-9,10-dihexoxy-1,2,3,4-tetrahydroanthracene
CID 153323128

Frequently Asked Questions

What is the IUPAC name of [10-(2-ethylhexanoyloxy)-3-methyl-1,2,3,4-tetrahydroanthracen-9-yl] 2-ethylhexanoate?
The IUPAC name of [10-(2-ethylhexanoyloxy)-3-methyl-1,2,3,4-tetrahydroanthracen-9-yl] 2-ethylhexanoate (CID 153323301) is [10-(2-ethylhexanoyloxy)-3-methyl-1,2,3,4-tetrahydroanthracen-9-yl] 2-ethylhexanoate.
What is the SMILES notation for [10-(2-ethylhexanoyloxy)-3-methyl-1,2,3,4-tetrahydroanthracen-9-yl] 2-ethylhexanoate?
The canonical SMILES for [10-(2-ethylhexanoyloxy)-3-methyl-1,2,3,4-tetrahydroanthracen-9-yl] 2-ethylhexanoate is CCCCC(CC)C(=O)Oc1c2c(c(OC(=O)C(CC)CCCC)c3ccccc13)CC(C)CC2.
What is the InChIKey of [10-(2-ethylhexanoyloxy)-3-methyl-1,2,3,4-tetrahydroanthracen-9-yl] 2-ethylhexanoate?
The InChIKey is YYLYAYRZNTXVFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44O4/c1-6-10-14-22(8-3)30(32)34-28-24-16-12-13-17-25(24)29(27-20-21(5)18-19-26(27)28)35-31(33)23(9-4)15-11-7-2/h12-13,16-17,21-23H,6-11,14-15,18-20H2,1-5H3.
What are the key properties of [10-(2-ethylhexanoyloxy)-3-methyl-1,2,3,4-tetrahydroanthracen-9-yl] 2-ethylhexanoate?
[10-(2-ethylhexanoyloxy)-3-methyl-1,2,3,4-tetrahydroanthracen-9-yl] 2-ethylhexanoate has a molecular weight of 480.69 g/mol, XLogP of 8.21, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [10-(2-ethylhexanoyloxy)-3-methyl-1,2,3,4-tetrahydroanthracen-9-yl] 2-ethylhexanoate is sourced from PubChem (CID 153323301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).